CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.643906
Energy at 298.15K	-272.657296
HF Energy	-272.643906
Nuclear repulsion energy	250.732515

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3009	24.20
2	A'	3155	2998	29.30
3	A'	3083	2930	17.99
4	A'	3080	2927	24.85
5	A'	3068	2915	25.53
6	A'	2995	2846	84.95
7	A'	2978	2830	22.92
8	A'	1568	1490	0.93
9	A'	1546	1469	8.04
10	A'	1535	1459	4.89
11	A'	1529	1453	2.49
12	A'	1521	1445	1.06
13	A'	1478	1404	4.19
14	A'	1440	1369	1.11
15	A'	1435	1364	43.59
16	A'	1409	1339	26.00
17	A'	1344	1277	12.26
18	A'	1216	1155	190.01
19	A'	1197	1138	42.54
20	A'	1134	1078	5.95
21	A'	1092	1038	6.38
22	A'	1065	1012	7.56
23	A'	927	881	5.92
24	A'	919	873	4.83
25	A'	497	472	3.42
26	A'	413	393	0.91
27	A'	307	292	0.65
28	A'	140	133	0.41
29	A"	3170	3013	24.57
30	A"	3145	2989	55.46
31	A"	3119	2964	3.24
32	A"	3021	2871	47.35
33	A"	3009	2860	77.65
34	A"	1529	1453	8.21
35	A"	1511	1436	5.98
36	A"	1331	1265	0.33
37	A"	1316	1251	1.77
38	A"	1285	1221	1.82
39	A"	1218	1157	7.67
40	A"	1190	1131	0.76
41	A"	913	868	1.71
42	A"	831	790	0.96
43	A"	774	736	2.12
44	A"	258	246	0.89
45	A"	240	228	0.00
46	A"	158	150	3.41
47	A"	98	93	1.17
48	A"	70	67	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36710.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34886.4 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 PBE1PBE/6-31G*

A	B	C
0.52809	0.04257	0.04090

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	2.856	0.000
H2	1.938	3.405	0.000
H3	0.419	3.148	0.886
H4	0.419	3.148	-0.886
C5	1.241	1.364	0.000
H6	1.830	1.070	-0.887
H7	1.830	1.070	0.887
O8	0.000	0.703	0.000
C9	0.128	-0.697	0.000
H10	0.696	-1.032	-0.887
H11	0.696	-1.032	0.887
C12	-1.256	-1.316	0.000
H13	-1.800	-0.950	0.879
H14	-1.800	-0.950	-0.879
C15	-1.209	-2.838	0.000
H16	-0.687	-3.222	-0.885
H17	-0.687	-3.222	0.885
H18	-2.217	-3.265	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		1.0949	1.0944	1.0944	1.5129	2.1630	2.1630	2.3705	3.6559	3.9983	3.9983	4.7387	4.8009	4.8009	6.1046	6.3670	6.3670	6.9110
H2	1.0949		1.7774	1.7774	2.1571	2.4998	2.4998	3.3257	4.4834	4.6919	4.6919	5.7002	5.8064	5.8064	6.9919	7.1827	7.1827	7.8588
H3	1.0944	1.7774		1.7730	2.1547	3.0740	2.5111	2.6345	3.9559	4.5484	4.1884	4.8495	4.6602	4.9835	6.2667	6.7032	6.4650	6.9903
H4	1.0944	1.7774	1.7730		2.1547	2.5111	3.0740	2.6345	3.9559	4.1884	4.5484	4.8495	4.9835	4.6602	6.2667	6.4650	6.7032	6.9903
C5	1.5129	2.1571	2.1547	2.1547		1.1043	1.1043	1.4060	2.3418	2.6118	2.6118	3.6628	3.9210	3.9210	4.8642	5.0525	5.0525	5.7781
H6	2.1630	2.4998	3.0740	2.5111	1.1043		1.7732	2.0664	2.6088	2.3884	2.9748	4.0006	4.5142	4.1545	5.0299	4.9757	5.2816	5.9969
H7	2.1630	2.4998	2.5111	3.0740	1.1043	1.7732		2.0664	2.6088	2.9748	2.3884	4.0006	4.1545	4.5142	5.0299	5.2816	4.9757	5.9969
O8	2.3705	3.3257	2.6345	2.6345	1.4060	2.0664	2.0664		1.4049	2.0683	2.0683	2.3775	2.5970	2.5970	3.7417	4.0812	4.0812	4.5453
C9	3.6559	4.4834	3.9559	3.9559	2.3418	2.6088	2.6088	1.4049		1.1053	1.1053	1.5162	2.1340	2.1340	2.5248	2.7971	2.7971	3.4780
H10	3.9983	4.6919	4.5484	4.1884	2.6118	2.3884	2.9748	2.0683	1.1053		1.7739	2.1629	3.0588	2.4974	2.7713	2.5903	3.1382	3.7764
H11	3.9983	4.6919	4.1884	4.5484	2.6118	2.9748	2.3884	2.0683	1.1053	1.7739		2.1629	2.4974	3.0588	2.7713	3.1382	2.5903	3.7764
C12	4.7387	5.7002	4.8495	4.8495	3.6628	4.0006	4.0006	2.3775	1.5162	2.1629	2.1629		1.0968	1.0968	1.5232	2.1770	2.1770	2.1733
H13	4.8009	5.8064	4.6602	4.9835	3.9210	4.5142	4.1545	2.5970	2.1340	3.0588	2.4974	1.0968		1.7584	2.1654	3.0843	2.5301	2.5116
H14	4.8009	5.8064	4.9835	4.6602	3.9210	4.1545	4.5142	2.5970	2.1340	2.4974	3.0588	1.0968	1.7584		2.1654	2.5301	3.0843	2.5116
C15	6.1046	6.9919	6.2667	6.2667	4.8642	5.0299	5.0299	3.7417	2.5248	2.7713	2.7713	1.5232	2.1654	2.1654		1.0966	1.0966	1.0947
H16	6.3670	7.1827	6.7032	6.4650	5.0525	4.9757	5.2816	4.0812	2.7971	2.5903	3.1382	2.1770	3.0843	2.5301	1.0966		1.7694	1.7680
H17	6.3670	7.1827	6.4650	6.7032	5.0525	5.2816	4.9757	4.0812	2.7971	3.1382	2.5903	2.1770	2.5301	3.0843	1.0966	1.7694		1.7680
H18	6.9110	7.8588	6.9903	6.9903	5.7781	5.9969	5.9969	4.5453	3.4780	3.7764	3.7764	2.1733	2.5116	2.5116	1.0947	1.7680	1.7680

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	110.504	C1	C5	H7	110.504
C1	C5	O8	108.552	H2	C1	H3	108.552
H2	C1	H4	108.552	H2	C1	C5	110.595
H3	C1	H4	108.198	H3	C1	C5	110.437
H4	C1	C5	110.437	C5	O8	C9	112.844
H6	C5	H7	106.814	H6	C5	O8	110.234
H7	C5	O8	110.234	O8	C9	H10	110.401
O8	C9	H11	110.401	O8	C9	C12	108.902
C9	C12	H13	108.441	C9	C12	H14	108.441
C9	C12	C15	112.341	H10	C9	H11	106.724
H10	C9	C12	110.201	H11	C9	C12	110.201
C12	C15	H16	111.365	C12	C15	H17	111.365
C12	C15	H18	111.186	H13	C12	H14	106.572
H13	C12	C15	110.423	H14	C12	C15	110.423
H16	C15	H17	107.564	H16	C15	H18	107.583
H17	C15	H18	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.535
2	H	0.170
3	H	0.185
4	H	0.185
5	C	-0.059
6	H	0.143
7	H	0.143
8	O	-0.475
9	C	-0.045
10	H	0.139
11	H	0.139
12	C	-0.338
13	H	0.179
14	H	0.179
15	C	-0.532
16	H	0.171
17	H	0.171
18	H	0.179

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

	x	y	z	Total
	0.837	-0.490	0.000	0.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.295	1.892	0.000
y	1.892	-38.249	0.000
z	0.000	0.000	-39.088

Traceless
	x	y	z
x	0.374	1.892	0.000
y	1.892	0.442	0.000
z	0.000	0.000	-0.816

Polar
3z²-r²	-1.633
x²-y²	-0.045
xy	1.892
xz	0.000
yz	0.000

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

	x	y	z
x	8.427	1.024	0.000
y	1.024	10.014	0.000
z	0.000	0.000	7.724

<r²> (average value of r²) Å²

<r²>	284.233
(<r²>)^1/2	16.859

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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