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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-311.983143
Energy at 298.15K	-311.998421
HF Energy	-311.983143
Nuclear repulsion energy	313.591763

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	3007	37.33
2	A₁	2973	2937	61.16
3	A₁	2965	2930	5.76
4	A₁	2874	2840	96.99
5	A₁	1477	1459	3.83
6	A₁	1456	1438	6.46
7	A₁	1442	1425	0.12
8	A₁	1395	1378	0.51
9	A₁	1359	1343	2.70
10	A₁	1292	1276	1.63
11	A₁	1138	1124	1.42
12	A₁	1040	1028	5.91
13	A₁	975	963	17.79
14	A₁	898	888	7.97
15	A₁	419	414	0.39
16	A₁	310	306	0.29
17	A₁	100	99	0.16
18	A₂	3034	2997	0.00
19	A₂	3005	2968	0.00
20	A₂	2894	2859	0.00
21	A₂	1448	1430	0.00
22	A₂	1271	1256	0.00
23	A₂	1221	1206	0.00
24	A₂	1134	1120	0.00
25	A₂	869	858	0.00
26	A₂	742	733	0.00
27	A₂	222	219	0.00
28	A₂	138	136	0.00
29	A₂	76	75	0.00
30	B₁	3034	2997	101.91
31	B₁	3005	2968	8.95
32	B₁	2889	2854	107.62
33	B₁	1448	1430	15.18
34	B₁	1272	1257	0.65
35	B₁	1227	1212	2.98
36	B₁	1155	1141	3.68
37	B₁	880	869	2.63
38	B₁	743	734	4.24
39	B₁	223	220	0.23
40	B₁	150	149	4.27
41	B₁	56	55	0.22
42	B₂	3044	3007	20.81
43	B₂	2972	2937	8.43
44	B₂	2965	2929	33.09
45	B₂	2863	2828	18.13
46	B₂	1464	1446	7.89
47	B₂	1451	1434	0.02
48	B₂	1440	1423	2.93
49	B₂	1361	1344	9.41
50	B₂	1347	1331	19.21
51	B₂	1278	1263	8.03
52	B₂	1109	1096	245.16
53	B₂	1093	1080	4.62
54	B₂	1031	1018	0.18
55	B₂	876	866	1.79
56	B₂	501	495	4.89
57	B₂	242	239	0.52

Unscaled Zero Point Vibrational Energy (zpe) 41163.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 40665.5 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 PBEPBE/Def2TZVPP

A	B	C
0.44849	0.02638	0.02563

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.400
C2	0.000	1.187	-0.385
C3	0.000	-1.187	-0.385
C4	0.000	2.402	0.534
C5	0.000	-2.402	0.534
C6	0.000	3.721	-0.241
C7	0.000	-3.721	-0.241
H8	0.891	1.204	-1.045
H9	-0.891	1.204	-1.045
H10	-0.891	-1.204	-1.045
H11	0.891	-1.204	-1.045
H12	0.882	2.343	1.188
H13	-0.882	2.343	1.188
H14	-0.882	-2.343	1.188
H15	0.882	-2.343	1.188
H16	0.000	4.583	0.440
H17	-0.888	3.807	-0.885
H18	0.888	3.807	-0.885
H19	0.000	-4.583	0.440
H20	0.888	-3.807	-0.885
H21	-0.888	-3.807	-0.885

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		1.4225	1.4225	2.4053	2.4053	3.7761	3.7761	2.0812	2.0812	2.0812	2.0812	2.6251	2.6251	2.6251	2.6251	4.5828	4.1151	4.1151	4.5828	4.1151	4.1151
C2	1.4225		2.3738	1.5227	3.7041	2.5385	4.9103	1.1095	1.1095	2.6358	2.6358	2.1424	2.1424	3.9641	3.9641	3.4943	2.8116	2.8116	5.8281	5.0972	5.0972
C3	1.4225	2.3738		3.7041	1.5227	4.9103	2.5385	2.6358	2.6358	1.1095	1.1095	3.9641	3.9641	2.1424	2.1424	5.8281	5.0972	5.0972	3.4943	2.8116	2.8116
C4	2.4053	1.5227	3.7041		4.8032	1.5305	6.1718	2.1727	2.1727	4.0358	4.0358	1.1004	1.1004	4.8702	4.8702	2.1830	2.1856	2.1856	6.9848	6.4305	6.4305
C5	2.4053	3.7041	1.5227	4.8032		6.1718	1.5305	4.0358	4.0358	2.1727	2.1727	4.8702	4.8702	1.1004	1.1004	6.9848	6.4305	6.4305	2.1830	2.1856	2.1856
C6	3.7761	2.5385	4.9103	1.5305	6.1718		7.4427	2.7887	2.7887	5.0696	5.0696	2.1732	2.1732	6.2929	6.2929	1.0980	1.0998	1.0998	8.3318	7.6082	7.6082
C7	3.7761	4.9103	2.5385	6.1718	1.5305	7.4427		5.0696	5.0696	2.7887	2.7887	6.2929	6.2929	2.1732	2.1732	8.3318	7.6082	7.6082	1.0980	1.0998	1.0998
H8	2.0812	1.1095	2.6358	2.1727	4.0358	2.7887	5.0696		1.7827	2.9962	2.4082	2.5071	3.0712	4.5516	4.1918	3.7965	3.1571	2.6082	6.0403	5.0141	5.3203
H9	2.0812	1.1095	2.6358	2.1727	4.0358	2.7887	5.0696	1.7827		2.4082	2.9962	3.0712	2.5071	4.1918	4.5516	3.7965	2.6082	3.1571	6.0403	5.3203	5.0141
H10	2.0812	2.6358	1.1095	4.0358	2.1727	5.0696	2.7887	2.9962	2.4082		1.7827	4.5516	4.1918	2.5071	3.0712	6.0403	5.0141	5.3203	3.7965	3.1571	2.6082
H11	2.0812	2.6358	1.1095	4.0358	2.1727	5.0696	2.7887	2.4082	2.9962	1.7827		4.1918	4.5516	3.0712	2.5071	6.0403	5.3203	5.0141	3.7965	2.6082	3.1571
H12	2.6251	2.1424	3.9641	1.1004	4.8702	2.1732	6.2929	2.5071	3.0712	4.5516	4.1918		1.7650	5.0075	4.6861	2.5208	3.0946	2.5384	7.0217	6.4906	6.7276
H13	2.6251	2.1424	3.9641	1.1004	4.8702	2.1732	6.2929	3.0712	2.5071	4.1918	4.5516	1.7650		4.6861	5.0075	2.5208	2.5384	3.0946	7.0217	6.7276	6.4906
H14	2.6251	3.9641	2.1424	4.8702	1.1004	6.2929	2.1732	4.5516	4.1918	2.5071	3.0712	5.0075	4.6861		1.7650	7.0217	6.4906	6.7276	2.5208	3.0946	2.5384
H15	2.6251	3.9641	2.1424	4.8702	1.1004	6.2929	2.1732	4.1918	4.5516	3.0712	2.5071	4.6861	5.0075	1.7650		7.0217	6.7276	6.4906	2.5208	2.5384	3.0946
H16	4.5828	3.4943	5.8281	2.1830	6.9848	1.0980	8.3318	3.7965	3.7965	6.0403	6.0403	2.5208	2.5208	7.0217	7.0217		1.7731	1.7731	9.1652	8.5402	8.5402
H17	4.1151	2.8116	5.0972	2.1856	6.4305	1.0998	7.6082	3.1571	2.6082	5.0141	5.3203	3.0946	2.5384	6.4906	6.7276	1.7731		1.7751	8.5402	7.8189	7.6148
H18	4.1151	2.8116	5.0972	2.1856	6.4305	1.0998	7.6082	2.6082	3.1571	5.3203	5.0141	2.5384	3.0946	6.7276	6.4906	1.7731	1.7751		8.5402	7.6148	7.8189
H19	4.5828	5.8281	3.4943	6.9848	2.1830	8.3318	1.0980	6.0403	6.0403	3.7965	3.7965	7.0217	7.0217	2.5208	2.5208	9.1652	8.5402	8.5402		1.7731	1.7731
H20	4.1151	5.0972	2.8116	6.4305	2.1856	7.6082	1.0998	5.0141	5.3203	3.1571	2.6082	6.4906	6.7276	3.0946	2.5384	8.5402	7.8189	7.6148	1.7731		1.7751
H21	4.1151	5.0972	2.8116	6.4305	2.1856	7.6082	1.0998	5.3203	5.0141	2.6082	3.1571	6.7276	6.4906	2.5384	3.0946	8.5402	7.6148	7.8189	1.7731	1.7751

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	109.463	O1	C2	H8	109.943
O1	C2	H9	109.943	O1	C3	C5	109.463
O1	C3	H10	109.943	O1	C3	H11	109.943
C2	O1	C3	113.097	C2	C4	C6	112.492
C2	C4	H12	108.444	C2	C4	H13	108.444
C3	C5	C7	112.492	C3	C5	H14	108.444
C3	C5	H15	108.444	C4	C2	H8	110.280
C4	C2	H9	110.280	C4	C6	H16	111.237
C4	C6	H17	111.337	C4	C6	H18	111.337
C5	C3	H10	110.280	C5	C3	H11	110.280
C5	C7	H19	111.237	C5	C7	H20	111.337
C5	C7	H21	111.337	C6	C4	H12	110.314
C6	C4	H13	110.314	C7	C5	H14	110.314
C7	C5	H15	110.314	H8	C2	H9	106.904
H10	C3	H11	106.904	H12	C4	H13	106.632
H14	C5	H15	106.632	H16	C6	H17	107.562
H16	C6	H18	107.562	H17	C6	H18	107.610
H19	C7	H20	107.562	H19	C7	H21	107.562
H20	C7	H21	107.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.244
2	C	0.000
3	C	0.000
4	C	-0.071
5	C	-0.071
6	C	-0.263
7	C	-0.263
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.048
12	H	0.062
13	H	0.062
14	H	0.062
15	H	0.062
16	H	0.084
17	H	0.076
18	H	0.076
19	H	0.084
20	H	0.076
21	H	0.076

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	-0.799	0.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.587	0.000	0.000
y	0.000	-44.478	0.000
z	0.000	0.000	-48.093

Traceless
	x	y	z
x	-0.301	0.000	0.000
y	0.000	2.862	0.000
z	0.000	0.000	-2.561

Polar
3z²-r²	-5.122
x²-y²	-2.109
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	10.772	0.000	0.000
y	0.000	15.920	0.000
z	0.000	0.000	11.358

<r²> (average value of r²) Å²

<r²>	437.022
(<r²>)^1/2	20.905

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-311.983367
Energy at 298.15K	-311.998828
HF Energy	-311.983367
Nuclear repulsion energy	323.329529

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3017	6.26
2	A	3036	2999	51.59
3	A	2999	2963	11.55
4	A	2969	2933	9.16
5	A	2966	2930	1.81
6	A	2902	2867	14.70
7	A	2874	2840	96.89
8	A	1470	1453	4.77
9	A	1457	1440	4.31
10	A	1444	1426	5.38
11	A	1425	1407	0.63
12	A	1390	1374	4.32
13	A	1355	1339	1.53
14	A	1328	1312	0.37
15	A	1271	1255	2.81
16	A	1223	1208	0.07
17	A	1138	1124	5.03
18	A	1105	1092	7.08
19	A	1059	1046	8.65
20	A	924	912	6.66
21	A	892	881	8.10
22	A	881	871	0.24
23	A	726	718	0.12
24	A	467	462	0.10
25	A	322	318	0.21
26	A	257	254	0.53
27	A	161	159	0.07
28	A	108	106	0.03
29	A	45	44	0.00
30	B	3054	3017	43.58
31	B	3036	2999	24.43
32	B	2999	2963	23.63
33	B	2969	2933	62.04
34	B	2965	2929	48.72
35	B	2896	2861	100.38
36	B	2864	2829	22.97
37	B	1456	1439	7.58
38	B	1453	1435	3.81
39	B	1442	1424	11.03
40	B	1425	1407	5.39
41	B	1359	1342	13.93
42	B	1337	1321	15.97
43	B	1323	1307	18.36
44	B	1261	1246	2.34
45	B	1230	1215	5.88
46	B	1139	1125	4.79
47	B	1113	1100	161.12
48	B	1076	1063	22.37
49	B	997	985	50.47
50	B	903	892	0.88
51	B	861	851	0.46
52	B	760	751	2.45
53	B	483	477	1.34
54	B	315	311	0.61
55	B	208	205	1.51
56	B	159	157	3.44
57	B	72	71	1.20

Unscaled Zero Point Vibrational Energy (zpe) 41199.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 40701.2 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 PBEPBE/Def2TZVPP

A	B	C
0.18117	0.03627	0.03459

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.117
C2	0.015	1.184	0.891
C3	-0.015	-1.184	0.891
C4	0.000	2.395	-0.033
C5	0.000	-2.395	-0.033
C6	-1.268	2.495	-0.886
C7	1.268	-2.495	-0.886
H8	-0.867	1.212	1.565
H9	0.917	1.209	1.535
H10	0.867	-1.212	1.565
H11	-0.917	-1.209	1.535
H12	0.888	2.349	-0.682
H13	0.108	3.297	0.589
H14	-0.888	-2.349	-0.682
H15	-0.108	-3.297	0.589
H16	-1.241	3.381	-1.534
H17	-1.381	1.609	-1.523
H18	-2.164	2.571	-0.252
H19	1.241	-3.381	-1.534
H20	1.381	-1.609	-1.523
H21	2.164	-2.571	-0.252

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		1.4147	1.4147	2.4002	2.4002	2.9730	2.9730	2.0777	2.0767	2.0777	2.0767	2.6354	3.3321	2.6354	3.3321	3.9620	2.6808	3.3805	3.9620	2.6808	3.3805
C2	1.4147		2.3684	1.5240	3.6971	2.5537	4.2737	1.1099	1.1086	2.6313	2.6476	2.1434	2.1363	3.9714	4.4928	3.5047	2.8207	2.8241	5.3128	3.9368	4.4751
C3	1.4147	2.3684		3.6971	1.5240	4.2737	2.5537	2.6313	2.6476	1.1099	1.1086	3.9714	4.4928	2.1434	2.1363	5.3128	3.9368	4.4751	3.5047	2.8207	2.8241
C4	2.4002	1.5240	3.6971		4.7909	1.5313	5.1235	2.1692	2.1697	4.0401	4.0366	1.1005	1.1007	4.8703	5.7272	2.1821	2.1779	2.1818	6.0959	4.4904	5.4217
C5	2.4002	3.6971	1.5240	4.7909		5.1235	1.5313	4.0401	4.0366	2.1692	2.1697	4.8703	5.7272	1.1005	1.1007	6.0959	4.4904	5.4217	2.1821	2.1779	2.1818
C6	2.9730	2.5537	4.2737	1.5313	5.1235		5.5973	2.7948	3.5053	4.9304	4.4390	2.1706	2.1706	4.8632	6.0881	1.0982	1.0968	1.0997	6.4219	4.9261	6.1516
C7	2.9730	4.2737	2.5537	5.1235	1.5313	5.5973		4.9304	4.4390	2.7948	3.5053	4.8632	6.0881	2.1706	2.1706	6.4219	4.9261	6.1516	1.0982	1.0968	1.0997
H8	2.0777	1.1099	2.6313	2.1692	4.0401	2.7948	4.9304		1.7840	2.9811	2.4223	3.0691	2.4995	4.2108	4.6756	3.8005	3.1553	2.6130	5.9282	4.7486	5.1769
H9	2.0767	1.1086	2.6476	2.1697	4.0366	3.5053	4.4390	1.7840		2.4223	3.0347	2.4930	2.4305	4.5643	4.7169	4.3346	3.8458	3.8127	5.5313	4.1848	4.3634
H10	2.0777	2.6313	1.1099	4.0401	2.1692	4.9304	2.7948	2.9811	2.4223		1.7840	4.2108	4.6756	3.0691	2.4995	5.9282	4.7486	5.1769	3.8005	3.1553	2.6130
H11	2.0767	2.6476	1.1086	4.0366	2.1697	4.4390	3.5053	2.4223	3.0347	1.7840		4.5643	4.7169	2.4930	2.4305	5.5313	4.1848	4.3634	4.3346	3.8458	3.8127
H12	2.6354	2.1434	3.9714	1.1005	4.8703	2.1706	4.8632	3.0691	2.4930	4.2108	4.5643		1.7669	5.0226	5.8722	2.5143	2.5301	3.0897	5.8040	4.0767	5.1009
H13	3.3321	2.1363	4.4928	1.1007	5.7272	2.1706	6.0881	2.4995	2.4305	4.6756	4.7169	1.7669		5.8722	6.5972	2.5162	3.0861	2.5286	7.0982	5.4910	6.2742
H14	2.6354	3.9714	2.1434	4.8703	1.1005	4.8632	2.1706	4.2108	4.5643	3.0691	2.4930	5.0226	5.8722		1.7669	5.8040	4.0767	5.1009	2.5143	2.5301	3.0897
H15	3.3321	4.4928	2.1363	5.7272	1.1007	6.0881	2.1706	4.6756	4.7169	2.4995	2.4305	5.8722	6.5972	1.7669		7.0982	5.4910	6.2742	2.5162	3.0861	2.5286
H16	3.9620	3.5047	5.3128	2.1821	6.0959	1.0982	6.4219	3.8005	4.3346	5.9282	5.5313	2.5143	2.5162	5.8040	7.0982		1.7774	1.7752	7.2031	5.6370	6.9756
H17	2.6808	2.8207	3.9368	2.1779	4.4904	1.0968	4.9261	3.1553	3.8458	4.7486	4.1848	2.5301	3.0861	4.0767	5.4910	1.7774		1.7758	5.6370	4.2407	5.6260
H18	3.3805	2.8241	4.4751	2.1818	5.4217	1.0997	6.1516	2.6130	3.8127	5.1769	4.3634	3.0897	2.5286	5.1009	6.2742	1.7752	1.7758		6.9756	5.6260	6.7205
H19	3.9620	5.3128	3.5047	6.0959	2.1821	6.4219	1.0982	5.9282	5.5313	3.8005	4.3346	5.8040	7.0982	2.5143	2.5162	7.2031	5.6370	6.9756		1.7774	1.7752
H20	2.6808	3.9368	2.8207	4.4904	2.1779	4.9261	1.0968	4.7486	4.1848	3.1553	3.8458	4.0767	5.4910	2.5301	3.0861	5.6370	4.2407	5.6260	1.7774		1.7758
H21	3.3805	4.4751	2.8241	5.4217	2.1818	6.1516	1.0997	5.1769	4.3634	2.6130	3.8127	5.1009	6.2742	3.0897	2.5286	6.9756	5.6260	6.7205	1.7752	1.7758

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	109.470	O1	C2	H8	110.189
O1	C2	H9	110.189	O1	C3	C5	109.470
O1	C3	H10	110.189	O1	C3	H11	110.189
C2	O1	C3	113.666	C2	C4	C6	113.409
C2	C4	H12	108.437	C2	C4	H13	107.874
C3	C5	C7	113.409	C3	C5	H14	108.437
C3	C5	H15	107.874	C4	C2	H8	109.897
C4	C2	H9	110.010	C4	C6	H16	111.101
C4	C6	H17	110.852	C4	C6	H18	110.980
C5	C3	H10	109.897	C5	C3	H11	110.010
C5	C7	H19	111.101	C5	C7	H20	110.852
C5	C7	H21	110.980	C6	C4	H12	110.056
C6	C4	H13	110.045	C7	C5	H14	110.056
C7	C5	H15	110.045	H8	C2	H9	107.058
H10	C3	H11	107.058	H12	C4	H13	106.779
H14	C5	H15	106.779	H16	C6	H17	108.146
H16	C6	H18	107.734	H17	C6	H18	107.890
H19	C7	H20	108.146	H19	C7	H21	107.734
H20	C7	H21	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.260
2	C	0.008
3	C	0.008
4	C	-0.085
5	C	-0.085
6	C	-0.250
7	C	-0.250
8	H	0.045
9	H	0.062
10	H	0.045
11	H	0.062
12	H	0.060
13	H	0.055
14	H	0.060
15	H	0.055
16	H	0.079
17	H	0.092
18	H	0.066
19	H	0.079
20	H	0.092
21	H	0.066

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	0.873	0.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.648	0.386	0.000
y	0.386	-44.554	0.000
z	0.000	0.000	-46.790

Traceless
	x	y	z
x	-1.975	0.386	0.000
y	0.386	2.665	0.000
z	0.000	0.000	-0.689

Polar
3z²-r²	-1.379
x²-y²	-3.093
xy	0.386
xz	0.000
yz	0.000

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

	x	y	z
x	11.639	-0.669	0.000
y	-0.669	14.231	0.000
z	0.000	0.000	11.806

<r²> (average value of r²) Å²

<r²>	350.815
(<r²>)^1/2	18.730

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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