CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.623450
Energy at 298.15K	-272.636592
Nuclear repulsion energy	249.088110

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3040	20.53
2	A'	3060	3028	26.30
3	A'	2986	2956	17.38
4	A'	2980	2949	31.93
5	A'	2973	2942	18.02
6	A'	2874	2845	87.84
7	A'	2856	2826	24.28
8	A'	1488	1473	1.45
9	A'	1467	1451	6.07
10	A'	1455	1440	2.66
11	A'	1450	1435	2.10
12	A'	1440	1425	1.37
13	A'	1399	1385	3.91
14	A'	1359	1345	5.76
15	A'	1353	1339	22.93
16	A'	1334	1320	21.65
17	A'	1281	1268	13.07
18	A'	1144	1132	44.90
19	A'	1130	1118	181.67
20	A'	1081	1069	7.57
21	A'	1045	1034	4.23
22	A'	1016	1006	9.51
23	A'	887	878	3.14
24	A'	872	863	6.54
25	A'	478	473	2.74
26	A'	397	393	0.78
27	A'	294	291	0.52
28	A'	134	132	0.35
29	A"	3070	3038	22.04
30	A"	3048	3016	45.72
31	A"	3017	2986	6.18
32	A"	2895	2865	38.30
33	A"	2882	2852	82.03
34	A"	1449	1434	5.91
35	A"	1433	1418	4.61
36	A"	1268	1255	0.23
37	A"	1248	1235	1.98
38	A"	1223	1210	1.61
39	A"	1163	1151	6.27
40	A"	1135	1123	0.70
41	A"	871	862	1.30
42	A"	794	786	0.94
43	A"	740	732	2.10
44	A"	240	238	0.62
45	A"	220	218	0.00
46	A"	148	147	2.25
47	A"	96	95	1.09
48	A"	66	65	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35152.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34790.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.52175	0.04202	0.04038

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	-2.651	0.000
H2	-2.533	-3.018	0.000
H3	-0.984	-3.046	0.892
H4	-0.984	-3.046	-0.892
C5	-1.469	-1.130	0.000
H6	-2.002	-0.730	-0.892
H7	-2.002	-0.730	0.892
O8	-0.119	-0.700	0.000
C9	0.000	0.710	0.000
H10	-0.507	1.146	-0.892
H11	-0.507	1.146	0.892
C12	1.479	1.082	0.000
H13	1.955	0.623	0.884
H14	1.955	0.623	-0.884
C15	1.699	2.598	0.000
H16	1.248	3.070	-0.889
H17	1.248	3.070	0.889
H18	2.772	2.845	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		1.1013	1.1012	1.1012	1.5215	2.1779	2.1779	2.3872	3.6788	4.0234	4.0234	4.7726	4.8372	4.8372	6.1442	6.4062	6.4062	6.9579
H2	1.1013		1.7878	1.7878	2.1677	2.5126	2.5126	3.3469	4.5077	4.7161	4.7161	5.7364	5.8463	5.8463	7.0322	7.2215	7.2215	7.9071
H3	1.1012	1.7878		1.7837	2.1687	3.0957	2.5300	2.6544	3.9842	4.5806	4.2188	4.8888	4.7006	5.0248	6.3123	6.7494	6.5102	7.0431
H4	1.1012	1.7878	1.7837		2.1687	2.5300	3.0957	2.6544	3.9842	4.2188	4.5806	4.8888	5.0248	4.7006	6.3123	6.5102	6.7494	7.0431
C5	1.5215	2.1677	2.1687	2.1687		1.1135	1.1135	1.4170	2.3545	2.6268	2.6268	3.6852	3.9465	3.9465	4.8919	5.0801	5.0801	5.8125
H6	2.1779	2.5126	3.0957	2.5300	1.1135		1.7841	2.0845	2.6229	2.3991	2.9900	4.0246	4.5435	4.1820	5.0568	5.0002	5.3080	6.0310
H7	2.1779	2.5126	2.5300	3.0957	1.1135	1.7841		2.0845	2.6229	2.9900	2.3991	4.0246	4.1820	4.5435	5.0568	5.3080	5.0002	6.0310
O8	2.3872	3.3469	2.6544	2.6544	1.4170	2.0845	2.0845		1.4158	2.0869	2.0869	2.3934	2.6136	2.6136	3.7659	4.1075	4.1075	4.5745
C9	3.6788	4.5077	3.9842	3.9842	2.3545	2.6229	2.6229	1.4158		1.1146	1.1146	1.5248	2.1473	2.1473	2.5396	2.8132	2.8132	3.4988
H10	4.0234	4.7161	4.5806	4.2188	2.6268	2.3991	2.9900	2.0869	1.1146		1.7848	2.1777	3.0802	2.5165	2.7876	2.6039	3.1550	3.7993
H11	4.0234	4.7161	4.2188	4.5806	2.6268	2.9900	2.3991	2.0869	1.1146	1.7848		2.1777	2.5165	3.0802	2.7876	3.1550	2.6039	3.7993
C12	4.7726	5.7364	4.8888	4.8888	3.6852	4.0246	4.0246	2.3934	1.5248	2.1777	2.1777		1.1040	1.1040	1.5317	2.1897	2.1897	2.1865
H13	4.8372	5.8463	4.7006	5.0248	3.9465	4.5435	4.1820	2.6136	2.1473	3.0802	2.5165	1.1040		1.7676	2.1788	3.1034	2.5471	2.5273
H14	4.8372	5.8463	5.0248	4.7006	3.9465	4.1820	4.5435	2.6136	2.1473	2.5165	3.0802	1.1040	1.7676		2.1788	2.5471	3.1034	2.5273
C15	6.1442	7.0322	6.3123	6.3123	4.8919	5.0568	5.0568	3.7659	2.5396	2.7876	2.7876	1.5317	2.1788	2.1788		1.1032	1.1032	1.1011
H16	6.4062	7.2215	6.7494	6.5102	5.0801	5.0002	5.3080	4.1075	2.8132	2.6039	3.1550	2.1897	3.1034	2.5471	1.1032		1.7783	1.7790
H17	6.4062	7.2215	6.5102	6.7494	5.0801	5.3080	5.0002	4.1075	2.8132	3.1550	2.6039	2.1897	2.5471	3.1034	1.1032	1.7783		1.7790
H18	6.9579	7.9071	7.0431	7.0431	5.8125	6.0310	6.0310	4.5745	3.4988	3.7993	3.7993	2.1865	2.5273	2.5273	1.1011	1.7790	1.7790

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	110.528	C1	C5	H7	110.528
C1	C5	O8	108.608	H2	C1	H3	108.534
H2	C1	H4	108.534	H2	C1	C5	110.456
H3	C1	H4	108.170	H3	C1	C5	110.538
H4	C1	C5	110.538	C5	O8	C9	112.435
H6	C5	H7	106.478	H6	C5	O8	110.349
H7	C5	O8	110.349	O8	C9	H10	110.556
O8	C9	H11	110.556	O8	C9	C12	108.902
C9	C12	H13	108.476	C9	C12	H14	108.476
C9	C12	C15	112.379	H10	C9	H11	106.379
H10	C9	C12	110.217	H11	C9	C12	110.217
C12	C15	H16	111.378	C12	C15	H17	111.378
C12	C15	H18	111.250	H13	C12	H14	106.372
H13	C12	C15	110.464	H14	C12	C15	110.464
H16	C15	H17	107.404	H16	C15	H18	107.615
H17	C15	H18	107.615

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.419
2	H	0.125
3	H	0.137
4	H	0.137
5	C	-0.066
6	H	0.092
7	H	0.092
8	O	-0.205
9	C	-0.064
10	H	0.089
11	H	0.089
12	C	-0.210
13	H	0.118
14	H	0.118
15	C	-0.415
16	H	0.127
17	H	0.127
18	H	0.129

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

	x	y	z	Total
	-0.589	0.516	0.000	0.783
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.931	1.629	0.000
y	1.629	-39.033	0.000
z	0.000	0.000	-39.099

Traceless
	x	y	z
x	1.135	1.629	0.000
y	1.629	-0.518	0.000
z	0.000	0.000	-0.617

Polar
3z²-r²	-1.234
x²-y²	1.102
xy	1.629
xz	0.000
yz	0.000

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

	x	y	z
x	9.595	1.539	0.000
y	1.539	10.640	0.000
z	0.000	0.000	8.166

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

States and conformations

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