CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-271.531538
Energy at 298.15K	-271.544742
Nuclear repulsion energy	252.283602

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3039	10.47
2	A'	3075	3026	15.28
3	A'	2993	2945	11.00
4	A'	2984	2936	28.40
5	A'	2976	2928	9.20
6	A'	2862	2817	70.87
7	A'	2841	2796	32.67
8	A'	1470	1447	4.79
9	A'	1445	1422	8.47
10	A'	1433	1410	4.20
11	A'	1426	1404	1.30
12	A'	1416	1393	1.22
13	A'	1395	1372	2.00
14	A'	1343	1321	28.45
15	A'	1338	1317	32.11
16	A'	1315	1294	6.16
17	A'	1265	1245	5.95
18	A'	1212	1193	211.11
19	A'	1159	1141	12.90
20	A'	1096	1078	8.24
21	A'	1077	1060	9.13
22	A'	1059	1042	4.99
23	A'	898	883	0.89
24	A'	881	867	7.68
25	A'	483	476	3.87
26	A'	410	404	0.88
27	A'	294	290	0.59
28	A'	131	129	0.32
29	A"	3081	3032	11.82
30	A"	3056	3007	28.00
31	A"	3025	2976	4.72
32	A"	2884	2838	27.53
33	A"	2864	2818	83.35
34	A"	1421	1399	9.22
35	A"	1405	1383	6.94
36	A"	1251	1231	0.21
37	A"	1238	1218	3.37
38	A"	1213	1193	2.71
39	A"	1160	1141	6.38
40	A"	1131	1113	1.08
41	A"	861	847	1.37
42	A"	787	774	1.84
43	A"	738	727	3.17
44	A"	245	241	0.63
45	A"	221	217	0.00
46	A"	159	156	2.13
47	A"	103	101	0.93
48	A"	69	68	0.17

Unscaled Zero Point Vibrational Energy (zpe) 35137.0 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 34574.8 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 LSDA/6-31G(2df,p)

A	B	C
0.53121	0.04339	0.04169

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.434	-2.634	0.000
H2	-2.467	-3.013	0.000
H3	-0.918	-3.025	0.891
H4	-0.918	-3.025	-0.891
C5	-1.414	-1.135	0.000
H6	-1.951	-0.730	-0.891
H7	-1.951	-0.730	0.891
O8	-0.091	-0.701	0.000
C9	0.000	0.685	0.000
H10	-0.522	1.113	-0.892
H11	-0.522	1.113	0.892
C12	1.445	1.094	0.000
H13	1.934	0.645	0.884
H14	1.934	0.645	-0.884
C15	1.602	2.594	0.000
H16	1.128	3.047	-0.888
H17	1.128	3.047	0.888
H18	2.661	2.895	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		1.1010	1.1016	1.1016	1.4991	2.1647	2.1647	2.3532	3.6154	3.9578	3.9578	4.7095	4.7827	4.7827	6.0457	6.2950	6.2950	6.8801
H2	1.1010		1.7878	1.7878	2.1535	2.5047	2.5047	3.3151	4.4456	4.6478	4.6478	5.6717	5.7908	5.7908	6.9284	7.1023	7.1023	7.8233
H3	1.1016	1.7878		1.7823	2.1477	3.0838	2.5167	2.6223	3.9242	4.5228	4.1566	4.8308	4.6477	4.9750	6.2225	6.6499	6.4074	6.9746
H4	1.1016	1.7878	1.7823		2.1477	2.5167	3.0838	2.6223	3.9242	4.1566	4.5228	4.8308	4.9750	4.6477	6.2225	6.4074	6.6499	6.9746
C5	1.4991	2.1535	2.1477	2.1477		1.1163	1.1163	1.3917	2.3045	2.5772	2.5772	3.6243	3.8929	3.8929	4.7960	4.9739	4.9739	5.7309
H6	2.1647	2.5047	3.0838	2.5167	1.1163		1.7820	2.0619	2.5692	2.3316	2.9350	3.9555	4.4864	4.1205	4.9462	4.8729	5.1876	5.9330
H7	2.1647	2.5047	2.5167	3.0838	1.1163	1.7820		2.0619	2.5692	2.9350	2.3316	3.9555	4.1205	4.4864	4.9462	5.1876	4.8729	5.9330
O8	2.3532	3.3151	2.6223	2.6223	1.3917	2.0619	2.0619		1.3892	2.0667	2.0667	2.3623	2.5874	2.5874	3.7052	4.0406	4.0406	4.5285
C9	3.6154	4.4456	3.9242	3.9242	2.3045	2.5692	2.5692	1.3892		1.1182	1.1182	1.5012	2.1263	2.1263	2.4924	2.7643	2.7643	3.4590
H10	3.9578	4.6478	4.5228	4.1566	2.5772	2.3316	2.9350	2.0667	1.1182		1.7832	2.1592	3.0659	2.4997	2.7388	2.5426	3.1037	3.7553
H11	3.9578	4.6478	4.1566	4.5228	2.5772	2.9350	2.3316	2.0667	1.1182	1.7832		2.1592	2.4997	3.0659	2.7388	3.1037	2.5426	3.7553
C12	4.7095	5.6717	4.8308	4.8308	3.6243	3.9555	3.9555	2.3623	1.5012	2.1592	2.1592		1.1049	1.1049	1.5090	2.1691	2.1691	2.1736
H13	4.7827	5.7908	4.6477	4.9750	3.8929	4.4864	4.1205	2.5874	2.1263	3.0659	2.4997	1.1049		1.7671	2.1654	3.0913	2.5331	2.5239
H14	4.7827	5.7908	4.9750	4.6477	3.8929	4.1205	4.4864	2.5874	2.1263	2.4997	3.0659	1.1049	1.7671		2.1654	2.5331	3.0913	2.5239
C15	6.0457	6.9284	6.2225	6.2225	4.7960	4.9462	4.9462	3.7052	2.4924	2.7388	2.7388	1.5090	2.1654	2.1654		1.1038	1.1038	1.1009
H16	6.2950	7.1023	6.6499	6.4074	4.9739	4.8729	5.1876	4.0406	2.7643	2.5426	3.1037	2.1691	3.0913	2.5331	1.1038		1.7766	1.7781
H17	6.2950	7.1023	6.4074	6.6499	4.9739	5.1876	4.8729	4.0406	2.7643	3.1037	2.5426	2.1691	2.5331	3.0913	1.1038	1.7766		1.7781
H18	6.8801	7.8233	6.9746	6.9746	5.7309	5.9330	5.9330	4.5285	3.4590	3.7553	3.7553	2.1736	2.5239	2.5239	1.1009	1.7781	1.7781

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	110.872	C1	C5	H7	110.872
C1	C5	O8	108.923	H2	C1	H3	108.524
H2	C1	H4	108.524	H2	C1	C5	110.909
H3	C1	H4	107.990	H3	C1	C5	110.405
H4	C1	C5	110.405	C5	O8	C9	111.923
H6	C5	H7	105.917	H6	C5	O8	110.117
H7	C5	O8	110.117	O8	C9	H10	110.552
O8	C9	H11	110.552	O8	C9	C12	109.564
C9	C12	H13	108.392	C9	C12	H14	108.392
C9	C12	C15	111.783	H10	C9	H11	105.757
H10	C9	C12	110.182	H11	C9	C12	110.182
C12	C15	H16	111.292	C12	C15	H17	111.292
C12	C15	H18	111.828	H13	C12	H14	106.198
H13	C12	C15	110.933	H14	C12	C15	110.933
H16	C15	H17	107.173	H16	C15	H18	107.512
H17	C15	H18	107.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	H	0.149
3	H	0.160
4	H	0.160
5	C	-0.124
6	H	0.109
7	H	0.109
8	O	-0.139
9	C	-0.119
10	H	0.103
11	H	0.103
12	C	-0.259
13	H	0.140
14	H	0.140
15	C	-0.483
16	H	0.149
17	H	0.149
18	H	0.151

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

	x	y	z	Total
	-0.562	0.471	0.000	0.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.085	1.758	0.000
y	1.758	-38.927	0.000
z	0.000	0.000	-39.146

Traceless
	x	y	z
x	0.951	1.758	0.000
y	1.758	-0.311	0.000
z	0.000	0.000	-0.639

Polar
3z²-r²	-1.279
x²-y²	0.841
xy	1.758
xz	0.000
yz	0.000

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

	x	y	z
x	9.500	1.414	0.000
y	1.414	10.585	0.000
z	0.000	0.000	8.243

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

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