CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-272.891484
Energy at 298.15K	-272.904840
HF Energy	-272.891484
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3001	28.60
2	A'	3157	2994	33.42
3	A'	3084	2926	27.02
4	A'	3080	2921	16.53
5	A'	3070	2912	29.54
6	A'	2993	2839	85.48
7	A'	2974	2821	26.89
8	A'	1574	1493	0.81
9	A'	1552	1472	8.59
10	A'	1545	1465	3.95
11	A'	1535	1456	2.50
12	A'	1532	1454	1.45
13	A'	1491	1414	5.61
14	A'	1452	1377	0.70
15	A'	1448	1373	43.96
16	A'	1423	1349	28.46
17	A'	1352	1283	11.10
18	A'	1220	1157	192.63
19	A'	1200	1139	41.69
20	A'	1138	1079	5.99
21	A'	1089	1033	7.36
22	A'	1059	1004	5.73
23	A'	932	884	9.84
24	A'	922	875	1.55
25	A'	505	479	3.40
26	A'	417	396	0.99
27	A'	313	297	0.65
28	A'	143	135	0.42
29	A"	3164	3001	28.45
30	A"	3147	2985	63.23
31	A"	3124	2963	1.87
32	A"	3021	2866	55.01
33	A"	3006	2851	79.74
34	A"	1535	1456	7.97
35	A"	1520	1442	5.68
36	A"	1338	1269	1.41
37	A"	1328	1259	1.48
38	A"	1293	1227	1.70
39	A"	1223	1160	7.89
40	A"	1196	1135	0.89
41	A"	921	873	1.78
42	A"	837	794	0.71
43	A"	782	741	1.44
44	A"	254	241	0.98
45	A"	224	212	0.02
46	A"	158	150	3.71
47	A"	75	72	1.28
48	A"	68	65	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36788.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34894.1 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 wB97X-D/6-31G*

A	B	C
0.52677	0.04245	0.04079

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	2.855	0.000
H2	1.942	3.400	0.000
H3	0.423	3.145	0.887
H4	0.423	3.145	-0.887
C5	1.245	1.360	0.000
H6	1.830	1.066	-0.888
H7	1.830	1.066	0.888
O8	0.000	0.703	0.000
C9	0.129	-0.698	0.000
H10	0.695	-1.031	-0.888
H11	0.695	-1.031	0.888
C12	-1.259	-1.312	0.000
H13	-1.800	-0.946	0.880
H14	-1.800	-0.946	-0.880
C15	-1.213	-2.837	0.000
H16	-0.692	-3.220	-0.885
H17	-0.692	-3.220	0.885
H18	-2.223	-3.259	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	O8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0946	1.0939	1.0939	1.5155	2.1651	2.1651	2.3702	3.6563	3.9966	3.9966	4.7363	4.7986	4.7986	6.1050	6.3657	6.3657	6.9084
H2	1.0946		1.7780	1.7780	2.1562	2.5003	2.5003	3.3242	4.4815	4.6880	4.6880	5.6968	5.8031	5.8031	6.9907	7.1798	7.1798	7.8550
H3	1.0939	1.7780		1.7742	2.1556	3.0742	2.5102	2.6322	3.9546	4.5450	4.1840	4.8450	4.6559	4.9800	6.2649	6.6998	6.4611	6.9854
H4	1.0939	1.7780	1.7742		2.1556	2.5102	3.0742	2.6322	3.9546	4.1840	4.5450	4.8450	4.9800	4.6559	6.2649	6.4611	6.6998	6.9854
C5	1.5155	2.1562	2.1556	2.1556		1.1031	1.1031	1.4078	2.3410	2.6089	2.6089	3.6618	3.9200	3.9200	4.8644	5.0508	5.0508	5.7762
H6	2.1651	2.5003	3.0742	2.5102	1.1031		1.7754	2.0657	2.6057	2.3835	2.9723	3.9976	4.5110	4.1502	5.0282	4.9723	5.2789	5.9930
H7	2.1651	2.5003	2.5102	3.0742	1.1031	1.7754		2.0657	2.6057	2.9723	2.3835	3.9976	4.1502	4.5110	5.0282	5.2789	4.9723	5.9930
O8	2.3702	3.3242	2.6322	2.6322	1.4078	2.0657	2.0657		1.4068	2.0679	2.0679	2.3755	2.5951	2.5951	3.7423	4.0801	4.0801	4.5430
C9	3.6563	4.4815	3.9546	3.9546	2.3410	2.6057	2.6057	1.4068		1.1042	1.1042	1.5182	2.1354	2.1354	2.5259	2.7959	2.7959	3.4775
H10	3.9966	4.6880	4.5450	4.1840	2.6089	2.3835	2.9723	2.0679	1.1042		1.7761	2.1650	3.0595	2.4969	2.7742	2.5917	3.1403	3.7777
H11	3.9966	4.6880	4.1840	4.5450	2.6089	2.9723	2.3835	2.0679	1.1042	1.7761		2.1650	2.4969	3.0595	2.7742	3.1403	2.5917	3.7777
C12	4.7363	5.6968	4.8450	4.8450	3.6618	3.9976	3.9976	2.3755	1.5182	2.1650	2.1650		1.0958	1.0958	1.5265	2.1784	2.1784	2.1730
H13	4.7986	5.8031	4.6559	4.9800	3.9200	4.5110	4.1502	2.5951	2.1354	3.0595	2.4969	1.0958		1.7603	2.1669	3.0842	2.5289	2.5106
H14	4.7986	5.8031	4.9800	4.6559	3.9200	4.1502	4.5110	2.5951	2.1354	2.4969	3.0595	1.0958	1.7603		2.1669	2.5289	3.0842	2.5106
C15	6.1050	6.9907	6.2649	6.2649	4.8644	5.0282	5.0282	3.7423	2.5259	2.7742	2.7742	1.5265	2.1669	2.1669		1.0961	1.0961	1.0941
H16	6.3657	7.1798	6.6998	6.4611	5.0508	4.9723	5.2789	4.0801	2.7959	2.5917	3.1403	2.1784	3.0842	2.5289	1.0961		1.7705	1.7686
H17	6.3657	7.1798	6.4611	6.6998	5.0508	5.2789	4.9723	4.0801	2.7959	3.1403	2.5917	2.1784	2.5289	3.0842	1.0961	1.7705		1.7686
H18	6.9084	7.8550	6.9854	6.9854	5.7762	5.9930	5.9930	4.5430	3.4775	3.7777	3.7777	2.1730	2.5106	2.5106	1.0941	1.7686	1.7686

picture of Propane, 1-ethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.560	C1	C5	H7	110.560
C1	C5	O8	108.297	H2	C1	H3	108.670
H2	C1	H4	108.670	H2	C1	C5	110.357
H3	C1	H4	108.375	H3	C1	C5	110.356
H4	C1	C5	110.356	C5	O8	C9	112.562
H6	C5	H7	107.175	H6	C5	O8	110.127
H7	C5	O8	110.127	O8	C9	H10	110.303
O8	C9	H11	110.303	O8	C9	C12	108.555
C9	C12	H13	108.475	C9	C12	H14	108.475
C9	C12	C15	112.118	H10	C9	H11	107.076
H10	C9	C12	110.302	H11	C9	C12	110.302
C12	C15	H16	111.269	C12	C15	H17	111.269
C12	C15	H18	110.961	H13	C12	H14	106.870
H13	C12	C15	110.367	H14	C12	C15	110.367
H16	C15	H17	107.741	H16	C15	H18	107.715
H17	C15	H18	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.510
2	H	0.161
3	H	0.178
4	H	0.178
5	C	-0.035
6	H	0.134
7	H	0.134
8	O	-0.484
9	C	-0.022
10	H	0.128
11	H	0.128
12	C	-0.315
13	H	0.169
14	H	0.169
15	C	-0.507
16	H	0.162
17	H	0.162
18	H	0.171

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

	x	y	z	Total
	0.861	-0.499	0.000	0.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.223	1.927	0.000
y	1.927	-38.186	0.000
z	0.000	0.000	-39.008

Traceless
	x	y	z
x	0.374	1.927	0.000
y	1.927	0.429	0.000
z	0.000	0.000	-0.803

Polar
3z²-r²	-1.606
x²-y²	-0.037
xy	1.927
xz	0.000
yz	0.000

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

	x	y	z
x	8.410	0.970	0.000
y	0.970	9.909	0.000
z	0.000	0.000	7.789

<r²> (average value of r²) Å²

<r²>	284.832
(<r²>)^1/2	16.877

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)

using model chemistry: wB97X-D/6-31G*

States and conformations

	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 C5H12O (Propane, 1-ethoxy-)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)