CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-312.411858
Energy at 298.15K	-312.427372
HF Energy	-312.411858
Nuclear repulsion energy	314.491088

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2988	47.99
2	A₁	3033	2931	59.61
3	A₁	3023	2922	11.65
4	A₁	2949	2850	93.80
5	A₁	1535	1484	2.60
6	A₁	1511	1460	6.47
7	A₁	1497	1447	0.01
8	A₁	1454	1405	0.75
9	A₁	1416	1369	2.27
10	A₁	1345	1300	1.51
11	A₁	1171	1132	2.05
12	A₁	1057	1021	6.97
13	A₁	993	960	19.39
14	A₁	924	893	5.94
15	A₁	433	419	0.61
16	A₁	317	306	0.26
17	A₁	104	101	0.14
18	A₂	3084	2981	0.00
19	A₂	3057	2955	0.00
20	A₂	2964	2865	0.00
21	A₂	1502	1452	0.00
22	A₂	1319	1275	0.00
23	A₂	1269	1226	0.00
24	A₂	1179	1140	0.00
25	A₂	901	871	0.00
26	A₂	767	742	0.00
27	A₂	229	221	0.00
28	A₂	138	133	0.00
29	A₂	76	73	0.00
30	B₁	3084	2981	131.70
31	B₁	3058	2955	5.08
32	B₁	2962	2863	105.07
33	B₁	1502	1452	13.36
34	B₁	1321	1277	0.98
35	B₁	1276	1233	3.03
36	B₁	1201	1161	4.64
37	B₁	913	882	2.82
38	B₁	769	744	3.21
39	B₁	231	223	0.26
40	B₁	156	151	4.95
41	B₁	56	55	0.23
42	B₂	3092	2988	23.77
43	B₂	3032	2931	6.64
44	B₂	3023	2922	36.87
45	B₂	2937	2839	15.72
46	B₂	1521	1470	7.77
47	B₂	1507	1457	0.02
48	B₂	1495	1445	3.01
49	B₂	1418	1370	9.43
50	B₂	1404	1357	22.61
51	B₂	1332	1287	11.88
52	B₂	1143	1105	259.34
53	B₂	1125	1087	1.49
54	B₂	1043	1008	0.27
55	B₂	897	867	1.39
56	B₂	514	497	4.63
57	B₂	252	244	0.58

Unscaled Zero Point Vibrational Energy (zpe) 42300.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 40887.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ

A	B	C
0.45617	0.02643	0.02569

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.379
C2	0.000	1.184	-0.395
C3	0.000	-1.184	-0.395
C4	0.000	2.386	0.534
C5	0.000	-2.386	0.534
C6	0.000	3.711	-0.225
C7	0.000	-3.711	-0.225
H8	0.884	1.208	-1.049
H9	-0.884	1.208	-1.049
H10	-0.884	-1.208	-1.049
H11	0.884	-1.208	-1.049
H12	0.876	2.322	1.183
H13	-0.876	2.322	1.183
H14	-0.876	-2.322	1.183
H15	0.876	-2.322	1.183
H16	0.000	4.556	0.463
H17	-0.881	3.805	-0.863
H18	0.881	3.805	-0.863
H19	0.000	-4.556	0.463
H20	0.881	-3.805	-0.863
H21	-0.881	-3.805	-0.863

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4149	1.4149	2.3905	2.3905	3.7599	3.7599	2.0689	2.0689	2.0689	2.0689	2.6083	2.6083	2.6083	2.6083	4.5572	4.0989	4.0989	4.5572	4.0989	4.0989
C2	1.4149		2.3683	1.5185	3.6885	2.5324	4.8980	1.1000	1.1000	2.6326	2.6326	2.1335	2.1335	3.9431	3.9431	3.4797	2.8047	2.8047	5.8044	5.0883	5.0883
C3	1.4149	2.3683		3.6885	1.5185	4.8980	2.5324	2.6326	2.6326	1.1000	1.1000	3.9431	3.9431	2.1335	2.1335	5.8044	5.0883	5.0883	3.4797	2.8047	2.8047
C4	2.3905	1.5185	3.6885		4.7711	1.5274	6.1435	2.1618	2.1618	4.0247	4.0247	1.0922	1.0922	4.8318	4.8318	2.1721	2.1781	2.1781	6.9424	6.4074	6.4074
C5	2.3905	3.6885	1.5185	4.7711		6.1435	1.5274	4.0247	4.0247	2.1618	2.1618	4.8318	4.8318	1.0922	1.0922	6.9424	6.4074	6.4074	2.1721	2.1781	2.1781
C6	3.7599	2.5324	4.8980	1.5274	6.1435		7.4218	2.7795	2.7795	5.0649	5.0649	2.1637	2.1637	6.2564	6.2564	1.0902	1.0920	1.0920	8.2960	7.5945	7.5945
C7	3.7599	4.8980	2.5324	6.1435	1.5274	7.4218		5.0649	5.0649	2.7795	2.7795	6.2564	6.2564	2.1637	2.1637	8.2960	7.5945	7.5945	1.0902	1.0920	1.0920
H8	2.0689	1.1000	2.6326	2.1618	4.0247	2.7795	5.0649		1.7689	2.9940	2.4155	2.4945	3.0530	4.5317	4.1759	3.7789	3.1463	2.6041	6.0244	5.0165	5.3182
H9	2.0689	1.1000	2.6326	2.1618	4.0247	2.7795	5.0649	1.7689		2.4155	2.9940	3.0530	2.4945	4.1759	4.5317	3.7789	2.6041	3.1463	6.0244	5.3182	5.0165
H10	2.0689	2.6326	1.1000	4.0247	2.1618	5.0649	2.7795	2.9940	2.4155		1.7689	4.5317	4.1759	2.4945	3.0530	6.0244	5.0165	5.3182	3.7789	3.1463	2.6041
H11	2.0689	2.6326	1.1000	4.0247	2.1618	5.0649	2.7795	2.4155	2.9940	1.7689		4.1759	4.5317	3.0530	2.4945	6.0244	5.3182	5.0165	3.7789	2.6041	3.1463
H12	2.6083	2.1335	3.9431	1.0922	4.8318	2.1637	6.2564	2.4945	3.0530	4.5317	4.1759		1.7514	4.9625	4.6432	2.5062	3.0785	2.5280	6.9709	6.4597	6.6944
H13	2.6083	2.1335	3.9431	1.0922	4.8318	2.1637	6.2564	3.0530	2.4945	4.1759	4.5317	1.7514		4.6432	4.9625	2.5062	2.5280	3.0785	6.9709	6.6944	6.4597
H14	2.6083	3.9431	2.1335	4.8318	1.0922	6.2564	2.1637	4.5317	4.1759	2.4945	3.0530	4.9625	4.6432		1.7514	6.9709	6.4597	6.6944	2.5062	3.0785	2.5280
H15	2.6083	3.9431	2.1335	4.8318	1.0922	6.2564	2.1637	4.1759	4.5317	3.0530	2.4945	4.6432	4.9625	1.7514		6.9709	6.6944	6.4597	2.5062	2.5280	3.0785
H16	4.5572	3.4797	5.8044	2.1721	6.9424	1.0902	8.2960	3.7789	3.7789	6.0244	6.0244	2.5062	2.5062	6.9709	6.9709		1.7605	1.7605	9.1130	8.5120	8.5120
H17	4.0989	2.8047	5.0883	2.1781	6.4074	1.0920	7.5945	3.1463	2.6041	5.0165	5.3182	3.0785	2.5280	6.4597	6.6944	1.7605		1.7624	8.5120	7.8120	7.6106
H18	4.0989	2.8047	5.0883	2.1781	6.4074	1.0920	7.5945	2.6041	3.1463	5.3182	5.0165	2.5280	3.0785	6.6944	6.4597	1.7605	1.7624		8.5120	7.6106	7.8120
H19	4.5572	5.8044	3.4797	6.9424	2.1721	8.2960	1.0902	6.0244	6.0244	3.7789	3.7789	6.9709	6.9709	2.5062	2.5062	9.1130	8.5120	8.5120		1.7605	1.7605
H20	4.0989	5.0883	2.8047	6.4074	2.1781	7.5945	1.0920	5.0165	5.3182	3.1463	2.6041	6.4597	6.6944	3.0785	2.5280	8.5120	7.8120	7.6106	1.7605		1.7624
H21	4.0989	5.0883	2.8047	6.4074	2.1781	7.5945	1.0920	5.3182	5.0165	2.6041	3.1463	6.6944	6.4597	2.5280	3.0785	8.5120	7.6106	7.8120	1.7605	1.7624

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.109	O1	C2	H8	110.072
O1	C2	H9	110.072	O1	C3	C5	109.109
O1	C3	H10	110.072	O1	C3	H11	110.072
C2	O1	C3	113.631	C2	C4	C6	112.491
C2	C4	H12	108.510	C2	C4	H13	108.510
C3	C5	C7	112.491	C3	C5	H14	108.510
C3	C5	H15	108.510	C4	C2	H8	110.270
C4	C2	H9	110.270	C4	C6	H16	111.061
C4	C6	H17	111.432	C4	C6	H18	111.432
C5	C3	H10	110.270	C5	C3	H11	110.270
C5	C7	H19	111.061	C5	C7	H20	111.432
C5	C7	H21	111.432	C6	C4	H12	110.268
C6	C4	H13	110.268	C7	C5	H14	110.268
C7	C5	H15	110.268	H8	C2	H9	107.032
H10	C3	H11	107.032	H12	C4	H13	106.596
H14	C5	H15	106.596	H16	C6	H17	107.560
H16	C6	H18	107.560	H17	C6	H18	107.598
H19	C7	H20	107.560	H19	C7	H21	107.560
H20	C7	H21	107.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.298
2	C	0.054
3	C	0.054
4	C	-0.150
5	C	-0.150
6	C	-0.311
7	C	-0.311
8	H	0.046
9	H	0.046
10	H	0.046
11	H	0.046
12	H	0.092
13	H	0.092
14	H	0.092
15	H	0.092
16	H	0.102
17	H	0.090
18	H	0.090
19	H	0.102
20	H	0.090
21	H	0.090

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.879	0.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.452	0.000	0.000
y	0.000	-44.598	0.000
z	0.000	0.000	-47.857

Traceless
	x	y	z
x	-0.224	0.000	0.000
y	0.000	2.556	0.000
z	0.000	0.000	-2.332

Polar
3z²-r²	-4.665
x²-y²	-1.854
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.215	0.000	0.000
y	0.000	14.941	0.000
z	0.000	0.000	10.784

<r²> (average value of r²) Å²

<r²>	435.888
(<r²>)^1/2	20.878

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-312.412141
Energy at 298.15K	-312.427846
HF Energy	-312.412141
Nuclear repulsion energy	324.324055

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3003	11.02
2	A	3084	2981	60.45
3	A	3054	2952	10.77
4	A	3027	2926	5.53
5	A	3025	2924	7.54
6	A	2972	2872	15.34
7	A	2949	2851	92.53
8	A	1529	1478	3.13
9	A	1511	1461	4.20
10	A	1498	1448	5.26
11	A	1482	1432	0.51
12	A	1449	1400	4.08
13	A	1411	1364	1.06
14	A	1383	1337	0.46
15	A	1316	1272	2.63
16	A	1270	1227	0.04
17	A	1180	1141	5.74
18	A	1143	1105	8.50
19	A	1076	1040	6.87
20	A	953	921	7.86
21	A	924	893	8.18
22	A	895	865	0.63
23	A	754	729	0.40
24	A	479	463	0.05
25	A	330	319	0.27
26	A	265	256	0.53
27	A	166	161	0.07
28	A	111	107	0.03
29	A	45	43	0.00
30	B	3106	3002	49.59
31	B	3084	2981	34.37
32	B	3054	2952	34.31
33	B	3027	2926	55.04
34	B	3025	2924	65.10
35	B	2969	2869	98.95
36	B	2938	2840	18.32
37	B	1512	1461	0.31
38	B	1510	1460	12.04
39	B	1497	1447	8.81
40	B	1482	1433	3.75
41	B	1415	1368	13.07
42	B	1392	1345	23.12
43	B	1379	1333	17.53
44	B	1307	1264	2.26
45	B	1278	1236	6.12
46	B	1182	1142	3.70
47	B	1148	1110	159.75
48	B	1104	1067	45.40
49	B	1024	990	38.63
50	B	937	906	0.84
51	B	872	843	0.27
52	B	789	763	1.74
53	B	498	481	1.36
54	B	324	313	0.52
55	B	217	210	1.63
56	B	164	158	4.02
57	B	75	73	1.32

Unscaled Zero Point Vibrational Energy (zpe) 42346.5 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 40932.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ

A	B	C
0.18062	0.03652	0.03478

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.113
C2	0.013	1.185	0.888
C3	-0.013	-1.185	0.888
C4	0.000	2.392	-0.036
C5	0.000	-2.392	-0.036
C6	-1.270	2.503	-0.877
C7	1.270	-2.503	-0.877
H8	-0.862	1.205	1.554
H9	0.908	1.203	1.525
H10	0.862	-1.205	1.554
H11	-0.908	-1.203	1.525
H12	0.876	2.338	-0.686
H13	0.121	3.287	0.581
H14	-0.876	-2.338	-0.686
H15	-0.121	-3.287	0.581
H16	-1.235	3.376	-1.529
H17	-1.400	1.619	-1.501
H18	-2.154	2.597	-0.243
H19	1.235	-3.376	-1.529
H20	1.400	-1.619	-1.501
H21	2.154	-2.597	-0.243

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4159	1.4159	2.3962	2.3962	2.9759	2.9759	2.0670	2.0659	2.0670	2.0659	2.6219	3.3220	2.6219	3.3220	3.9522	2.6811	3.3929	3.9522	2.6811	3.3929
C2	1.4159		2.3698	1.5195	3.6937	2.5493	4.2769	1.1004	1.0988	2.6223	2.6378	2.1337	2.1267	3.9601	4.4839	3.4931	2.8098	2.8233	5.3045	3.9364	4.4904
C3	1.4159	2.3698		3.6937	1.5195	4.2769	2.5493	2.6223	2.6378	1.1004	1.0988	3.9601	4.4839	2.1337	2.1267	5.3045	3.9364	4.4904	3.4931	2.8098	2.8233
C4	2.3962	1.5195	3.6937		4.7832	1.5277	5.1259	2.1626	2.1618	4.0256	4.0228	1.0927	1.0934	4.8543	5.7128	2.1737	2.1691	2.1740	6.0848	4.4942	5.4378
C5	2.3962	3.6937	1.5195	4.7832		5.1259	1.5277	4.0256	4.0228	2.1626	2.1618	4.8543	5.7128	1.0927	1.0934	6.0848	4.4942	5.4378	2.1737	2.1691	2.1740
C6	2.9759	2.5493	4.2769	1.5277	5.1259		5.6130	2.7854	3.4937	4.9198	4.4313	2.1612	2.1622	4.8608	6.0796	1.0907	1.0892	1.0924	6.4235	4.9509	6.1754
C7	2.9759	4.2769	2.5493	5.1259	1.5277	5.6130		4.9198	4.4313	2.7854	3.4937	4.8608	6.0796	2.1612	2.1622	6.4235	4.9509	6.1754	1.0907	1.0892	1.0924
H8	2.0670	1.1004	2.6223	2.1626	4.0256	2.7854	4.9198		1.7708	2.9639	2.4089	3.0535	2.4991	4.1920	4.6553	3.7889	3.1294	2.6139	5.9069	4.7361	5.1753
H9	2.0659	1.0988	2.6378	2.1618	4.0228	3.4937	4.4313	1.7708		2.4089	3.0147	2.4860	2.4192	4.5406	4.7019	4.3178	3.8291	3.8010	5.5144	4.1678	4.3726
H10	2.0670	2.6223	1.1004	4.0256	2.1626	4.9198	2.7854	2.9639	2.4089		1.7708	4.1920	4.6553	3.0535	2.4991	5.9069	4.7361	5.1753	3.7889	3.1294	2.6139
H11	2.0659	2.6378	1.0988	4.0228	2.1618	4.4313	3.4937	2.4089	3.0147	1.7708		4.5406	4.7019	2.4860	2.4192	5.5144	4.1678	4.3726	4.3178	3.8291	3.8010
H12	2.6219	2.1337	3.9601	1.0927	4.8543	2.1612	4.8608	3.0535	2.4860	4.1920	4.5406		1.7536	4.9945	5.8515	2.4988	2.5226	3.0738	5.7878	4.0748	5.1174
H13	3.3220	2.1267	4.4839	1.0934	5.7128	2.1622	6.0796	2.4991	2.4192	4.6553	4.7019	1.7536		5.8515	6.5776	2.5094	3.0705	2.5160	7.0773	5.4810	6.2793
H14	2.6219	3.9601	2.1337	4.8543	1.0927	4.8608	2.1612	4.1920	4.5406	3.0535	2.4860	4.9945	5.8515		1.7536	5.7878	4.0748	5.1174	2.4988	2.5226	3.0738
H15	3.3220	4.4839	2.1267	5.7128	1.0934	6.0796	2.1622	4.6553	4.7019	2.4991	2.4192	5.8515	6.5776	1.7536		7.0773	5.4810	6.2793	2.5094	3.0705	2.5160
H16	3.9522	3.4931	5.3045	2.1737	6.0848	1.0907	6.4235	3.7889	4.3178	5.9069	5.5144	2.4988	2.5094	5.7878	7.0773		1.7649	1.7630	7.1901	5.6481	6.9872
H17	2.6811	2.8098	3.9364	2.1691	4.4942	1.0892	4.9509	3.1294	3.8291	4.7361	4.1678	2.5226	3.0705	4.0748	5.4810	1.7649		1.7631	5.6481	4.2816	5.6565
H18	3.3929	2.8233	4.4904	2.1740	5.4378	1.0924	6.1754	2.6139	3.8010	5.1753	4.3726	3.0738	2.5160	5.1174	6.2793	1.7630	1.7631		6.9872	5.6565	6.7484
H19	3.9522	5.3045	3.4931	6.0848	2.1737	6.4235	1.0907	5.9069	5.5144	3.7889	4.3178	5.7878	7.0773	2.4988	2.5094	7.1901	5.6481	6.9872		1.7649	1.7630
H20	2.6811	3.9364	2.8098	4.4942	2.1691	4.9509	1.0892	4.7361	4.1678	3.1294	3.8291	4.0748	5.4810	2.5226	3.0705	5.6481	4.2816	5.6565	1.7649		1.7631
H21	3.3929	4.4904	2.8233	5.4378	2.1740	6.1754	1.0924	5.1753	4.3726	2.6139	3.8010	5.1174	6.2793	3.0738	2.5160	6.9872	5.6565	6.7484	1.7630	1.7631

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.381	O1	C2	H8	109.825
O1	C2	H9	109.831	O1	C3	C5	109.381
O1	C3	H10	109.825	O1	C3	H11	109.831
C2	O1	C3	113.619	C2	C4	C6	113.566
C2	C4	H12	108.426	C2	C4	H13	107.851
C3	C5	C7	113.566	C3	C5	H14	108.426
C3	C5	H15	107.851	C4	C2	H8	110.243
C4	C2	H9	110.275	C4	C6	H16	111.125
C4	C6	H17	110.853	C4	C6	H18	111.051
C5	C3	H10	110.243	C5	C3	H11	110.275
C5	C7	H19	111.125	C5	C7	H20	110.853
C5	C7	H21	111.051	C6	C4	H12	110.015
C6	C4	H13	110.057	C7	C5	H14	110.015
C7	C5	H15	110.057	H8	C2	H9	107.262
H10	C3	H11	107.262	H12	C4	H13	106.668
H14	C5	H15	106.668	H16	C6	H17	108.118
H16	C6	H18	107.716	H17	C6	H18	107.836
H19	C7	H20	108.118	H19	C7	H21	107.716
H20	C7	H21	107.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.312
2	C	0.038
3	C	0.038
4	C	-0.149
5	C	-0.149
6	C	-0.298
7	C	-0.298
8	H	0.048
9	H	0.061
10	H	0.048
11	H	0.061
12	H	0.088
13	H	0.083
14	H	0.088
15	H	0.083
16	H	0.095
17	H	0.106
18	H	0.083
19	H	0.095
20	H	0.106
21	H	0.083

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.967	0.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.534	0.414	0.000
y	0.414	-44.580	0.000
z	0.000	0.000	-46.526

Traceless
	x	y	z
x	-1.981	0.414	0.000
y	0.414	2.450	0.000
z	0.000	0.000	-0.468

Polar
3z²-r²	-0.937
x²-y²	-2.954
xy	0.414
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.010	-0.599	0.000
y	-0.599	13.384	0.000
z	0.000	0.000	11.184

<r²> (average value of r²) Å²

<r²>	348.899
(<r²>)^1/2	18.679

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)