CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.912477
Energy at 298.15K	-272.925635
HF Energy	-272.912477
Nuclear repulsion energy	249.196880

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3009	30.55
2	A'	3049	3002	38.53
3	A'	2986	2940	26.29
4	A'	2983	2937	34.85
5	A'	2974	2928	30.34
6	A'	2899	2855	110.33
7	A'	2882	2838	26.11
8	A'	1498	1475	2.39
9	A'	1484	1462	4.22
10	A'	1475	1452	2.74
11	A'	1469	1447	1.93
12	A'	1463	1440	1.78
13	A'	1415	1393	2.62
14	A'	1383	1362	7.67
15	A'	1376	1355	10.08
16	A'	1355	1335	22.24
17	A'	1307	1287	9.46
18	A'	1147	1129	10.05
19	A'	1098	1081	145.73
20	A'	1084	1067	102.76
21	A'	1030	1014	5.87
22	A'	998	983	11.28
23	A'	894	880	5.35
24	A'	868	854	8.40
25	A'	487	479	2.71
26	A'	396	390	0.76
27	A'	302	297	0.64
28	A'	134	132	0.42
29	A"	3060	3013	33.36
30	A"	3040	2993	69.07
31	A"	3013	2967	3.35
32	A"	2917	2872	42.69
33	A"	2907	2862	81.90
34	A"	1470	1448	6.22
35	A"	1454	1432	5.57
36	A"	1294	1275	0.47
37	A"	1269	1250	1.95
38	A"	1245	1226	0.92
39	A"	1170	1152	6.27
40	A"	1145	1128	0.62
41	A"	888	874	1.15
42	A"	807	795	0.49
43	A"	749	737	1.34
44	A"	238	235	0.66
45	A"	215	212	0.02
46	A"	145	143	2.98
47	A"	84	82	1.42
48	A"	57	56	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35327.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34786.5 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 B97D3/aug-cc-pVTZ

A	B	C
0.52712	0.04186	0.04025

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.467	2.675	0.000
H2	2.498	3.044	0.000
H3	0.959	3.065	0.887
H4	0.959	3.065	-0.887
C5	1.456	1.157	0.000
H6	1.980	0.764	-0.888
H7	1.980	0.764	0.888
O8	0.105	0.706	0.000
C9	0.000	-0.713	0.000
H10	0.508	-1.129	-0.889
H11	0.508	-1.129	0.889
C12	-1.469	-1.108	0.000
H13	-1.951	-0.666	0.880
H14	-1.951	-0.666	-0.880
C15	-1.656	-2.627	0.000
H16	-1.199	-3.085	-0.885
H17	-1.199	-3.085	0.885
H18	-2.718	-2.892	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		1.0950	1.0942	1.0942	1.5178	2.1690	2.1690	2.3944	3.6920	4.0219	4.0219	4.7884	4.8601	4.8601	6.1536	6.4086	6.4086	6.9643
H2	1.0950		1.7764	1.7764	2.1555	2.5013	2.5013	3.3457	4.5117	4.7073	4.7073	5.7422	5.8594	5.8594	7.0299	7.2124	7.2124	7.9018
H3	1.0942	1.7764		1.7746	2.1617	3.0805	2.5172	2.6613	3.9974	4.5762	4.2175	4.9085	4.7318	5.0509	6.3264	6.7542	6.5176	7.0560
H4	1.0942	1.7764	1.7746		2.1617	2.5172	3.0805	2.6613	3.9974	4.2175	4.5762	4.9085	5.0509	4.7318	6.3264	6.5176	6.7542	7.0560
C5	1.5178	2.1555	2.1617	2.1617		1.1039	1.1039	1.4241	2.3701	2.6291	2.6291	3.6991	3.9630	3.9630	4.8996	5.0823	5.0823	5.8151
H6	2.1690	2.5013	3.0805	2.5172	1.1039		1.7768	2.0754	2.6251	2.3973	2.9842	4.0232	4.5414	4.1831	5.0509	4.9924	5.2979	6.0187
H7	2.1690	2.5013	2.5172	3.0805	1.1039	1.7768		2.0754	2.6251	2.9842	2.3973	4.0232	4.1831	4.5414	5.0509	5.2979	4.9924	6.0187
O8	2.3944	3.3457	2.6613	2.6613	1.4241	2.0754	2.0754		1.4225	2.0775	2.0775	2.4012	2.6237	2.6237	3.7695	4.1053	4.1053	4.5728
C9	3.6920	4.5117	3.9974	3.9974	2.3701	2.6251	2.6251	1.4225		1.1049	1.1049	1.5207	2.1407	2.1407	2.5312	2.8014	2.8014	3.4834
H10	4.0219	4.7073	4.5762	4.2175	2.6291	2.3973	2.9842	2.0775	1.1049		1.7774	2.1676	3.0642	2.5024	2.7788	2.5971	3.1448	3.7827
H11	4.0219	4.7073	4.2175	4.5762	2.6291	2.9842	2.3973	2.0775	1.1049	1.7774		2.1676	2.5024	3.0642	2.7788	3.1448	2.5971	3.7827
C12	4.7884	5.7422	4.9085	4.9085	3.6991	4.0232	4.0232	2.4012	1.5207	2.1676	2.1676		1.0963	1.0963	1.5305	2.1825	2.1825	2.1777
H13	4.8601	5.8594	4.7318	5.0509	3.9630	4.5414	4.1831	2.6237	2.1407	3.0642	2.5024	1.0963		1.7596	2.1690	3.0867	2.5327	2.5127
H14	4.8601	5.8594	5.0509	4.7318	3.9630	4.1831	4.5414	2.6237	2.1407	2.5024	3.0642	1.0963	1.7596		2.1690	2.5327	3.0867	2.5127
C15	6.1536	7.0299	6.3264	6.3264	4.8996	5.0509	5.0509	3.7695	2.5312	2.7788	2.7788	1.5305	2.1690	2.1690		1.0960	1.0960	1.0943
H16	6.4086	7.2124	6.7542	6.5176	5.0823	4.9924	5.2979	4.1053	2.8014	2.5971	3.1448	2.1825	3.0867	2.5327	1.0960		1.7695	1.7682
H17	6.4086	7.2124	6.5176	6.7542	5.0823	5.2979	4.9924	4.1053	2.8014	3.1448	2.5971	2.1825	2.5327	3.0867	1.0960	1.7695		1.7682
H18	6.9643	7.9018	7.0560	7.0560	5.8151	6.0187	6.0187	4.5728	3.4834	3.7827	3.7827	2.1777	2.5127	2.5127	1.0943	1.7682	1.7682

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	110.655	C1	C5	H7	110.655
C1	C5	O8	108.912	H2	C1	H3	108.479
H2	C1	H4	108.479	H2	C1	C5	110.119
H3	C1	H4	108.374	H3	C1	C5	110.661
H4	C1	C5	110.661	C5	O8	C9	112.733
H6	C5	H7	107.173	H6	C5	O8	109.714
H7	C5	O8	109.714	O8	C9	H10	109.935
O8	C9	H11	109.935	O8	C9	C12	109.296
C9	C12	H13	108.681	C9	C12	H14	108.681
C9	C12	C15	112.108	H10	C9	H11	107.089
H10	C9	C12	110.282	H11	C9	C12	110.282
C12	C15	H16	111.318	C12	C15	H17	111.318
C12	C15	H18	111.043	H13	C12	H14	106.741
H13	C12	C15	110.232	H14	C12	C15	110.232
H16	C15	H17	107.647	H16	C15	H18	107.667
H17	C15	H18	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.550
2	H	0.157
3	H	0.124
4	H	0.124
5	C	0.008
6	H	0.124
7	H	0.124
8	O	-0.439
9	C	0.039
10	H	0.168
11	H	0.168
12	C	-0.067
13	H	0.076
14	H	0.076
15	C	-0.532
16	H	0.144
17	H	0.144
18	H	0.111

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

	x	y	z	Total
	0.714	-0.609	0.000	0.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.780	1.911	0.000
y	1.911	-40.150	0.000
z	0.000	0.000	-39.835

Traceless
	x	y	z
x	1.213	1.911	0.000
y	1.911	-0.842	0.000
z	0.000	0.000	-0.370

Polar
3z²-r²	-0.741
x²-y²	1.370
xy	1.911
xz	0.000
yz	0.000

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

	x	y	z
x	11.217	1.527	0.000
y	1.527	12.589	0.000
z	0.000	0.000	9.509

<r²> (average value of r²) Å²

<r²>	288.830
(<r²>)^1/2	16.995

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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