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 HF/CEP-121G*

	hartrees
Energy at 0K	-56.784846
Energy at 298.15K	-56.800719
HF Energy	-56.784846
Nuclear repulsion energy	181.256687

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	2933	111.85
2	A₁	3200	2891	51.05
3	A₁	3175	2868	68.78
4	A₁	3150	2845	102.50
5	A₁	1671	1510	0.17
6	A₁	1642	1484	5.93
7	A₁	1624	1467	0.04
8	A₁	1601	1446	0.21
9	A₁	1550	1400	0.34
10	A₁	1459	1318	3.86
11	A₁	1267	1144	7.60
12	A₁	1140	1030	18.52
13	A₁	1083	978	14.50
14	A₁	982	887	3.06
15	A₁	464	419	1.49
16	A₁	334	302	0.45
17	A₁	111	101	0.12
18	A₂	3252	2938	0.00
19	A₂	3224	2913	0.00
20	A₂	3167	2861	0.00
21	A₂	1630	1473	0.00
22	A₂	1425	1287	0.00
23	A₂	1376	1243	0.00
24	A₂	1281	1157	0.00
25	A₂	956	864	0.00
26	A₂	808	730	0.00
27	A₂	244	221	0.00
28	A₂	138	125	0.00
29	A₂	73	66	0.00
30	B₁	3253	2939	282.57
31	B₁	3224	2913	4.37
32	B₁	3173	2866	117.14
33	B₁	1630	1473	10.87
34	B₁	1433	1294	2.09
35	B₁	1386	1252	3.51
36	B₁	1302	1176	8.75
37	B₁	972	878	2.94
38	B₁	813	735	0.35
39	B₁	250	226	0.60
40	B₁	168	152	7.24
41	B₁	59	53	0.23
42	B₂	3247	2933	42.08
43	B₂	3199	2890	1.19
44	B₂	3174	2867	72.28
45	B₂	3133	2831	9.86
46	B₂	1655	1495	9.52
47	B₂	1640	1482	3.54
48	B₂	1623	1466	0.50
49	B₂	1558	1408	34.41
50	B₂	1545	1396	29.66
51	B₂	1442	1303	32.42
52	B₂	1280	1157	304.18
53	B₂	1207	1091	0.75
54	B₂	1107	1000	1.55
55	B₂	952	860	0.32
56	B₂	542	489	4.42
57	B₂	270	243	0.73

Unscaled Zero Point Vibrational Energy (zpe) 45253.2 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 40881.7 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 HF/CEP-121G*

A	B	C
0.45682	0.02641	0.02568

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.363
C2	0.000	1.179	-0.401
C3	0.000	-1.179	-0.401
C4	0.000	2.382	0.540
C5	0.000	-2.382	0.540
C6	0.000	3.716	-0.221
C7	0.000	-3.716	-0.221
H8	0.881	1.205	-1.048
H9	-0.881	1.205	-1.048
H10	-0.881	-1.205	-1.048
H11	0.881	-1.205	-1.048
H12	0.874	2.318	1.185
H13	-0.874	2.318	1.185
H14	-0.874	-2.318	1.185
H15	0.874	-2.318	1.185
H16	0.000	4.555	0.470
H17	-0.879	3.812	-0.855
H18	0.879	3.812	-0.855
H19	0.000	-4.555	0.470
H20	0.879	-3.812	-0.855
H21	-0.879	-3.812	-0.855

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		1.4050	1.4050	2.3887	2.3887	3.7617	3.7617	2.0537	2.0537	2.0537	2.0537	2.6104	2.6104	2.6104	2.6104	4.5567	4.0972	4.0972	4.5567	4.0972	4.0972
C2	1.4050		2.3586	1.5274	3.6837	2.5433	4.8987	1.0929	1.0929	2.6229	2.6229	2.1392	2.1392	3.9386	3.9386	3.4867	2.8125	2.8125	5.8005	5.0884	5.0884
C3	1.4050	2.3586		3.6837	1.5274	4.8987	2.5433	2.6229	2.6229	1.0929	1.0929	3.9386	3.9386	2.1392	2.1392	5.8005	5.0884	5.0884	3.4867	2.8125	2.8125
C4	2.3887	1.5274	3.6837		4.7641	1.5359	6.1455	2.1640	2.1640	4.0207	4.0207	1.0875	1.0875	4.8242	4.8242	2.1745	2.1829	2.1829	6.9379	6.4098	6.4098
C5	2.3887	3.6837	1.5274	4.7641		6.1455	1.5359	4.0207	4.0207	2.1640	2.1640	4.8242	4.8242	1.0875	1.0875	6.9379	6.4098	6.4098	2.1745	2.1829	2.1829
C6	3.7617	2.5433	4.8987	1.5359	6.1455		7.4323	2.7865	2.7865	5.0675	5.0675	2.1662	2.1662	6.2574	6.2574	1.0870	1.0884	1.0884	8.3004	7.6058	7.6058
C7	3.7617	4.8987	2.5433	6.1455	1.5359	7.4323		5.0675	5.0675	2.7865	2.7865	6.2574	6.2574	2.1662	2.1662	8.3004	7.6058	7.6058	1.0870	1.0884	1.0884
H8	2.0537	1.0929	2.6229	2.1640	4.0207	2.7865	5.0675		1.7610	2.9852	2.4104	2.4950	3.0499	4.5253	4.1715	3.7820	3.1510	2.6139	6.0220	5.0209	5.3203
H9	2.0537	1.0929	2.6229	2.1640	4.0207	2.7865	5.0675	1.7610		2.4104	2.9852	3.0499	2.4950	4.1715	4.5253	3.7820	2.6139	3.1510	6.0220	5.3203	5.0209
H10	2.0537	2.6229	1.0929	4.0207	2.1640	5.0675	2.7865	2.9852	2.4104		1.7610	4.5253	4.1715	2.4950	3.0499	6.0220	5.0209	5.3203	3.7820	3.1510	2.6139
H11	2.0537	2.6229	1.0929	4.0207	2.1640	5.0675	2.7865	2.4104	2.9852	1.7610		4.1715	4.5253	3.0499	2.4950	6.0220	5.3203	5.0209	3.7820	2.6139	3.1510
H12	2.6104	2.1392	3.9386	1.0875	4.8242	2.1662	6.2574	2.4950	3.0499	4.5253	4.1715		1.7472	4.9551	4.6368	2.5057	3.0765	2.5283	6.9659	6.4609	6.6944
H13	2.6104	2.1392	3.9386	1.0875	4.8242	2.1662	6.2574	3.0499	2.4950	4.1715	4.5253	1.7472		4.6368	4.9551	2.5057	2.5283	3.0765	6.9659	6.6944	6.4609
H14	2.6104	3.9386	2.1392	4.8242	1.0875	6.2574	2.1662	4.5253	4.1715	2.4950	3.0499	4.9551	4.6368		1.7472	6.9659	6.4609	6.6944	2.5057	3.0765	2.5283
H15	2.6104	3.9386	2.1392	4.8242	1.0875	6.2574	2.1662	4.1715	4.5253	3.0499	2.4950	4.6368	4.9551	1.7472		6.9659	6.6944	6.4609	2.5057	2.5283	3.0765
H16	4.5567	3.4867	5.8005	2.1745	6.9379	1.0870	8.3004	3.7820	3.7820	6.0220	6.0220	2.5057	2.5057	6.9659	6.9659		1.7555	1.7555	9.1109	8.5172	8.5172
H17	4.0972	2.8125	5.0884	2.1829	6.4098	1.0884	7.6058	3.1510	2.6139	5.0209	5.3203	3.0765	2.5283	6.4609	6.6944	1.7555		1.7584	8.5172	7.8241	7.6239
H18	4.0972	2.8125	5.0884	2.1829	6.4098	1.0884	7.6058	2.6139	3.1510	5.3203	5.0209	2.5283	3.0765	6.6944	6.4609	1.7555	1.7584		8.5172	7.6239	7.8241
H19	4.5567	5.8005	3.4867	6.9379	2.1745	8.3004	1.0870	6.0220	6.0220	3.7820	3.7820	6.9659	6.9659	2.5057	2.5057	9.1109	8.5172	8.5172		1.7555	1.7555
H20	4.0972	5.0884	2.8125	6.4098	2.1829	7.6058	1.0884	5.0209	5.3203	3.1510	2.6139	6.4609	6.6944	3.0765	2.5283	8.5172	7.8241	7.6239	1.7555		1.7584
H21	4.0972	5.0884	2.8125	6.4098	2.1829	7.6058	1.0884	5.3203	5.0209	2.6139	3.1510	6.6944	6.4609	2.5283	3.0765	8.5172	7.6239	7.8241	1.7555	1.7584

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	109.024	O1	C2	H8	109.977
O1	C2	H9	109.977	O1	C3	C5	109.024
O1	C3	H10	109.977	O1	C3	H11	109.977
C2	O1	C3	114.147	C2	C4	C6	112.248
C2	C4	H12	108.616	C2	C4	H13	108.616
C3	C5	C7	112.248	C3	C5	H14	108.616
C3	C5	H15	108.616	C4	C2	H8	110.251
C4	C2	H9	110.251	C4	C6	H16	110.844
C4	C6	H17	111.425	C4	C6	H18	111.425
C5	C3	H10	110.251	C5	C3	H11	110.251
C5	C7	H19	110.844	C5	C7	H20	111.425
C5	C7	H21	111.425	C6	C4	H12	110.152
C6	C4	H13	110.152	C7	C5	H14	110.152
C7	C5	H15	110.152	H8	C2	H9	107.350
H10	C3	H11	107.350	H12	C4	H13	106.893
H14	C5	H15	106.893	H16	C6	H17	107.602
H16	C6	H18	107.602	H17	C6	H18	107.761
H19	C7	H20	107.602	H19	C7	H21	107.602
H20	C7	H21	107.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.396
2	C	-0.077
3	C	-0.077
4	C	-0.218
5	C	-0.218
6	C	-0.523
7	C	-0.523
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.177
17	H	0.150
18	H	0.150
19	H	0.177
20	H	0.150
21	H	0.150

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	-1.112	1.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.012	0.000	0.000
y	0.000	-44.441	0.000
z	0.000	0.000	-47.622

Traceless
	x	y	z
x	0.020	0.000	0.000
y	0.000	2.376	0.000
z	0.000	0.000	-2.395

Polar
3z²-r²	-4.791
x²-y²	-1.571
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	9.430	0.000	0.000
y	0.000	12.498	0.000
z	0.000	0.000	9.683

<r²> (average value of r²) Å²

<r²>	350.105
(<r²>)^1/2	18.711

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-56.784990
Energy at 298.15K	-56.801083
HF Energy	-56.784990
Nuclear repulsion energy	186.754927

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2956	33.49
2	A	3240	2927	119.70
3	A	3221	2910	2.53
4	A	3191	2883	24.53
5	A	3176	2869	23.01
6	A	3167	2861	0.00
7	A	3148	2844	113.40
8	A	1668	1507	0.41
9	A	1640	1481	3.30
10	A	1626	1469	5.00
11	A	1614	1458	0.40
12	A	1591	1437	1.58
13	A	1551	1402	0.84
14	A	1500	1355	1.88
15	A	1420	1283	3.08
16	A	1379	1245	0.09
17	A	1286	1161	15.19
18	A	1243	1123	10.77
19	A	1156	1044	8.43
20	A	1035	935	12.09
21	A	986	891	3.83
22	A	949	857	0.61
23	A	808	730	0.68
24	A	508	459	0.01
25	A	346	313	0.34
26	A	284	257	0.35
27	A	171	154	0.08
28	A	117	106	0.05
29	A	48	43	0.00
30	B	3271	2955	98.05
31	B	3240	2927	101.84
32	B	3221	2910	57.66
33	B	3190	2882	129.22
34	B	3178	2871	199.33
35	B	3170	2864	4.09
36	B	3133	2830	5.26
37	B	1652	1492	3.04
38	B	1638	1479	10.58
39	B	1626	1469	6.84
40	B	1613	1458	1.61
41	B	1551	1401	6.28
42	B	1539	1390	75.74
43	B	1495	1350	26.42
44	B	1415	1278	5.23
45	B	1390	1256	5.27
46	B	1286	1162	119.56
47	B	1273	1150	120.16
48	B	1194	1079	20.05
49	B	1091	986	20.38
50	B	1004	907	1.61
51	B	923	833	0.01
52	B	842	760	0.25
53	B	526	476	1.75
54	B	338	305	0.17
55	B	234	212	1.90
56	B	177	160	6.14
57	B	83	75	1.63

Unscaled Zero Point Vibrational Energy (zpe) 45315.1 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 40937.7 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 HF/CEP-121G*

A	B	C
0.17859	0.03665	0.03484

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.130
C2	0.012	1.180	0.895
C3	-0.012	-1.180	0.895
C4	0.000	2.390	-0.037
C5	0.000	-2.390	-0.037
C6	-1.274	2.493	-0.889
C7	1.274	-2.493	-0.889
H8	-0.858	1.203	1.556
H9	0.903	1.202	1.525
H10	0.858	-1.203	1.556
H11	-0.903	-1.202	1.525
H12	0.874	2.339	-0.683
H13	0.109	3.285	0.575
H14	-0.874	-2.339	-0.683
H15	-0.109	-3.285	0.575
H16	-1.241	3.373	-1.528
H17	-1.391	1.620	-1.521
H18	-2.159	2.574	-0.260
H19	1.241	-3.373	-1.528
H20	1.391	-1.620	-1.521
H21	2.159	-2.574	-0.260

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		1.4057	1.4057	2.3963	2.3963	2.9796	2.9796	2.0536	2.0514	2.0536	2.0514	2.6264	3.3170	2.6264	3.3170	3.9578	2.6992	3.3826	3.9578	2.6992	3.3826
C2	1.4057		2.3593	1.5280	3.6897	2.5612	4.2736	1.0933	1.0923	2.6135	2.6285	2.1395	2.1320	3.9568	4.4778	3.4997	2.8282	2.8272	5.3012	3.9465	4.4762
C3	1.4057	2.3593		3.6897	1.5280	4.2736	2.5612	2.6135	2.6285	1.0933	1.0923	3.9568	4.4778	2.1395	2.1320	5.3012	3.9465	4.4762	3.4997	2.8282	2.8272
C4	2.3963	1.5280	3.6897		4.7809	1.5358	5.1185	2.1646	2.1608	4.0235	4.0207	1.0880	1.0896	4.8530	5.7096	2.1740	2.1751	2.1786	6.0808	4.4964	5.4186
C5	2.3963	3.6897	1.5280	4.7809		5.1185	1.5358	4.0235	4.0207	2.1646	2.1608	4.8530	5.7096	1.0880	1.0896	6.0808	4.4964	5.4186	2.1740	2.1751	2.1786
C6	2.9796	2.5612	4.2736	1.5358	5.1185		5.5998	2.7956	3.4979	4.9180	4.4297	2.1637	2.1637	4.8535	6.0738	1.0878	1.0850	1.0889	6.4142	4.9415	6.1533
C7	2.9796	4.2736	2.5612	5.1185	1.5358	5.5998		4.9180	4.4297	2.7956	3.4979	4.8535	6.0738	2.1637	2.1637	6.4142	4.9415	6.1533	1.0878	1.0850	1.0889
H8	2.0536	1.0933	2.6135	2.1646	4.0235	2.7956	4.9180		1.7619	2.9555	2.4060	3.0506	2.4967	4.1907	4.6550	3.7903	3.1510	2.6214	5.9038	4.7431	5.1645
H9	2.0514	1.0923	2.6285	2.1608	4.0207	3.4979	4.4297	1.7619		2.4060	3.0080	2.4838	2.4234	4.5365	4.6975	4.3162	3.8367	3.8013	5.5107	4.1813	4.3621
H10	2.0536	2.6135	1.0933	4.0235	2.1646	4.9180	2.7956	2.9555	2.4060		1.7619	4.1907	4.6550	3.0506	2.4967	5.9038	4.7431	5.1645	3.7903	3.1510	2.6214
H11	2.0514	2.6285	1.0923	4.0207	2.1608	4.4297	3.4979	2.4060	3.0080	1.7619		4.5365	4.6975	2.4838	2.4234	5.5107	4.1813	4.3621	4.3162	3.8367	3.8013
H12	2.6264	2.1395	3.9568	1.0880	4.8530	2.1637	4.8535	3.0506	2.4838	4.1907	4.5365		1.7501	4.9948	5.8467	2.5010	2.5204	3.0720	5.7859	4.0796	5.0964
H13	3.3170	2.1320	4.4778	1.0896	5.7096	2.1637	6.0738	2.4967	2.4234	4.6550	4.6975	1.7501		5.8467	6.5740	2.5001	3.0688	2.5193	7.0733	5.4860	6.2639
H14	2.6264	3.9568	2.1395	4.8530	1.0880	4.8535	2.1637	4.1907	4.5365	3.0506	2.4838	4.9948	5.8467		1.7501	5.7859	4.0796	5.0964	2.5010	2.5204	3.0720
H15	3.3170	4.4778	2.1320	5.7096	1.0896	6.0738	2.1637	4.6550	4.6975	2.4967	2.4234	5.8467	6.5740	1.7501		7.0733	5.4860	6.2639	2.5001	3.0688	2.5193
H16	3.9578	3.4997	5.3012	2.1740	6.0808	1.0878	6.4142	3.7903	4.3162	5.9038	5.5107	2.5010	2.5001	5.7859	7.0733		1.7596	1.7577	7.1873	5.6434	6.9667
H17	2.6992	2.8282	3.9465	2.1751	4.4964	1.0850	4.9415	3.1510	3.8367	4.7431	4.1813	2.5204	3.0688	4.0796	5.4860	1.7596		1.7587	5.6434	4.2698	5.6377
H18	3.3826	2.8272	4.4762	2.1786	5.4186	1.0889	6.1533	2.6214	3.8013	5.1645	4.3621	3.0720	2.5193	5.0964	6.2639	1.7577	1.7587		6.9667	5.6377	6.7200
H19	3.9578	5.3012	3.4997	6.0808	2.1740	6.4142	1.0878	5.9038	5.5107	3.7903	4.3162	5.7859	7.0733	2.5010	2.5001	7.1873	5.6434	6.9667		1.7596	1.7577
H20	2.6992	3.9465	2.8282	4.4964	2.1751	4.9415	1.0850	4.7431	4.1813	3.1510	3.8367	4.0796	5.4860	2.5204	3.0688	5.6434	4.2698	5.6377	1.7596		1.7587
H21	3.3826	4.4762	2.8272	5.4186	2.1786	6.1533	1.0889	5.1645	4.3621	2.6214	3.8013	5.0964	6.2639	3.0720	2.5193	6.9667	5.6377	6.7200	1.7577	1.7587

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	109.465	O1	C2	H8	109.898
O1	C2	H9	109.780	O1	C3	C5	109.465
O1	C3	H10	109.898	O1	C3	H11	109.780
C2	O1	C3	114.111	C2	C4	C6	113.432
C2	C4	H12	108.565	C2	C4	H13	107.894
C3	C5	C7	113.432	C3	C5	H14	108.565
C3	C5	H15	107.894	C4	C2	H8	110.234
C4	C2	H9	109.993	C4	C6	H16	110.759
C4	C6	H17	111.020	C4	C6	H18	111.060
C5	C3	H10	110.234	C5	C3	H11	109.993
C5	C7	H19	110.759	C5	C7	H20	111.020
C5	C7	H21	111.060	C6	C4	H12	109.929
C6	C4	H13	109.836	C7	C5	H14	109.929
C7	C5	H15	109.836	H8	C2	H9	107.448
H10	C3	H11	107.448	H12	C4	H13	106.961
H14	C5	H15	106.961	H16	C6	H17	108.159
H16	C6	H18	107.710	H17	C6	H18	108.001
H19	C7	H20	108.159	H19	C7	H21	107.710
H20	C7	H21	108.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.422
2	C	-0.078
3	C	-0.078
4	C	-0.219
5	C	-0.219
6	C	-0.526
7	C	-0.526
8	H	0.119
9	H	0.138
10	H	0.119
11	H	0.138
12	H	0.148
13	H	0.144
14	H	0.148
15	H	0.144
16	H	0.166
17	H	0.178
18	H	0.142
19	H	0.166
20	H	0.178
21	H	0.142

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	1.201	1.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.257	0.457	0.000
y	0.457	-44.248	0.000
z	0.000	0.000	-45.926

Traceless
	x	y	z
x	-2.170	0.457	0.000
y	0.457	2.344	0.000
z	0.000	0.000	-0.174

Polar
3z²-r²	-0.347
x²-y²	-3.009
xy	0.457
xz	0.000
yz	0.000

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

	x	y	z
x	9.878	-0.424	0.000
y	-0.424	11.543	0.000
z	0.000	0.000	9.980

<r²> (average value of r²) Å²

<r²>	282.032
(<r²>)^1/2	16.794

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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