CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.914580
Energy at 298.15K	-272.927911
HF Energy	-272.914580
Nuclear repulsion energy	250.238718

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3004	29.22
2	A'	3149	2999	34.75
3	A'	3076	2929	27.17
4	A'	3068	2922	20.21
5	A'	3060	2914	36.29
6	A'	2987	2845	96.58
7	A'	2970	2828	33.29
8	A'	1542	1469	2.55
9	A'	1524	1451	8.72
10	A'	1518	1446	4.22
11	A'	1509	1437	1.62
12	A'	1508	1436	2.70
13	A'	1469	1399	4.42
14	A'	1431	1363	1.69
15	A'	1427	1359	45.41
16	A'	1403	1336	17.59
17	A'	1337	1273	6.89
18	A'	1207	1149	199.73
19	A'	1188	1131	44.15
20	A'	1128	1074	6.27
21	A'	1083	1031	9.17
22	A'	1052	1001	6.60
23	A'	925	881	8.53
24	A'	914	871	3.34
25	A'	505	481	3.40
26	A'	414	395	0.93
27	A'	313	298	0.80
28	A'	143	136	0.47
29	A"	3156	3005	28.75
30	A"	3139	2990	64.91
31	A"	3117	2968	0.79
32	A"	3020	2876	42.83
33	A"	3005	2862	79.04
34	A"	1509	1437	9.43
35	A"	1494	1422	7.72
36	A"	1324	1261	2.48
37	A"	1313	1250	1.68
38	A"	1279	1218	1.55
39	A"	1204	1147	7.80
40	A"	1180	1124	0.89
41	A"	912	869	1.56
42	A"	828	789	0.55
43	A"	775	738	1.15
44	A"	247	235	1.00
45	A"	221	210	0.01
46	A"	155	147	4.59
47	A"	74	71	1.51
48	A"	67	63	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36510.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 34768.9 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/6-31+G**

A	B	C
0.52781	0.04231	0.04066

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	2.863	0.000
H2	1.942	3.406	0.000
H3	0.423	3.154	0.887
H4	0.423	3.154	-0.887
C5	1.244	1.369	0.000
H6	1.826	1.073	-0.889
H7	1.826	1.073	0.889
O8	0.000	0.703	0.000
C9	0.126	-0.700	0.000
H10	0.692	-1.029	-0.889
H11	0.692	-1.029	0.889
C12	-1.260	-1.319	0.000
H13	-1.802	-0.956	0.880
H14	-1.802	-0.956	-0.880
C15	-1.208	-2.845	0.000
H16	-0.686	-3.225	-0.885
H17	-0.686	-3.225	0.885
H18	-2.215	-3.271	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		1.0941	1.0934	1.0934	1.5152	2.1648	2.1648	2.3765	3.6669	4.0030	4.0030	4.7495	4.8135	4.8135	6.1168	6.3769	6.3769	6.9211
H2	1.0941		1.7768	1.7768	2.1540	2.4993	2.4993	3.3282	4.4902	4.6928	4.6928	5.7077	5.8160	5.8160	6.9997	7.1880	7.1880	7.8649
H3	1.0934	1.7768		1.7737	2.1560	3.0740	2.5095	2.6405	3.9664	4.5522	4.1915	4.8606	4.6742	4.9970	6.2796	6.7132	6.4752	7.0014
H4	1.0934	1.7768	1.7737		2.1560	2.5095	3.0740	2.6405	3.9664	4.1915	4.5522	4.8606	4.9970	4.6742	6.2796	6.4752	6.7132	7.0014
C5	1.5152	2.1540	2.1560	2.1560		1.1025	1.1025	1.4105	2.3515	2.6157	2.6157	3.6729	3.9317	3.9317	4.8746	5.0607	5.0607	5.7863
H6	2.1648	2.4993	3.0740	2.5095	1.1025		1.7773	2.0638	2.6122	2.3883	2.9772	4.0041	4.5177	4.1572	5.0341	4.9786	5.2850	5.9985
H7	2.1648	2.4993	2.5095	3.0740	1.1025	1.7773		2.0638	2.6122	2.9772	2.3883	4.0041	4.1572	4.5177	5.0341	5.2850	4.9786	5.9985
O8	2.3765	3.3282	2.6405	2.6405	1.4105	2.0638	2.0638		1.4094	2.0662	2.0662	2.3825	2.6033	2.6033	3.7480	4.0851	4.0851	4.5493
C9	3.6669	4.4902	3.9664	3.9664	2.3515	2.6122	2.6122	1.4094		1.1036	1.1036	1.5180	2.1354	2.1354	2.5254	2.7961	2.7961	3.4764
H10	4.0030	4.6928	4.5522	4.1915	2.6157	2.3883	2.9772	2.0662	1.1036		1.7780	2.1644	3.0588	2.4954	2.7743	2.5930	3.1417	3.7768
H11	4.0030	4.6928	4.1915	4.5522	2.6157	2.9772	2.3883	2.0662	1.1036	1.7780		2.1644	2.4954	3.0588	2.7743	3.1417	2.5930	3.7768
C12	4.7495	5.7077	4.8606	4.8606	3.6729	4.0041	4.0041	2.3825	1.5180	2.1644	2.1644		1.0954	1.0954	1.5269	2.1790	2.1790	2.1727
H13	4.8135	5.8160	4.6742	4.9970	3.9317	4.5177	4.1572	2.6033	2.1354	3.0588	2.4954	1.0954		1.7599	2.1667	3.0838	2.5289	2.5099
H14	4.8135	5.8160	4.9970	4.6742	3.9317	4.1572	4.5177	2.6033	2.1354	2.4954	3.0588	1.0954	1.7599		2.1667	2.5289	3.0838	2.5099
C15	6.1168	6.9997	6.2796	6.2796	4.8746	5.0341	5.0341	3.7480	2.5254	2.7743	2.7743	1.5269	2.1667	2.1667		1.0955	1.0955	1.0933
H16	6.3769	7.1880	6.7132	6.4752	5.0607	4.9786	5.2850	4.0851	2.7961	2.5930	3.1417	2.1790	3.0838	2.5289	1.0955		1.7698	1.7671
H17	6.3769	7.1880	6.4752	6.7132	5.0607	5.2850	4.9786	4.0851	2.7961	3.1417	2.5930	2.1790	2.5289	3.0838	1.0955	1.7698		1.7671
H18	6.9211	7.8649	7.0014	7.0014	5.7863	5.9985	5.9985	4.5493	3.4764	3.7768	3.7768	2.1727	2.5099	2.5099	1.0933	1.7671	1.7671

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	110.592	C1	C5	H7	110.592
C1	C5	O8	108.589	H2	C1	H3	108.629
H2	C1	H4	108.629	H2	C1	C5	110.237
H3	C1	H4	108.410	H3	C1	C5	110.439
H4	C1	C5	110.439	C5	O8	C9	112.999
H6	C5	H7	107.419	H6	C5	O8	109.822
H7	C5	O8	109.822	O8	C9	H10	110.012
O8	C9	H11	110.012	O8	C9	C12	108.894
C9	C12	H13	108.509	C9	C12	H14	108.509
C9	C12	C15	112.072	H10	C9	H11	107.320
H10	C9	C12	110.297	H11	C9	C12	110.297
C12	C15	H16	111.318	C12	C15	H17	111.318
C12	C15	H18	110.950	H13	C12	H14	106.899
H13	C12	C15	110.343	H14	C12	C15	110.343
H16	C15	H17	107.750	H16	C15	H18	107.665
H17	C15	H18	107.665

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.620
2	H	0.154
3	H	0.171
4	H	0.171
5	C	0.105
6	H	0.124
7	H	0.124
8	O	-0.356
9	C	-0.210
10	H	0.122
11	H	0.122
12	C	-0.136
13	H	0.163
14	H	0.163
15	C	-0.566
16	H	0.154
17	H	0.154
18	H	0.162

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

	x	y	z	Total
	0.989	-0.579	0.000	1.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.917	2.263	0.000
y	2.263	-38.898	0.000
z	0.000	0.000	-39.600

Traceless
	x	y	z
x	0.333	2.263	0.000
y	2.263	0.361	0.000
z	0.000	0.000	-0.693

Polar
3z²-r²	-1.386
x²-y²	-0.019
xy	2.263
xz	0.000
yz	0.000

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

	x	y	z
x	9.390	0.877	0.000
y	0.877	10.987	0.000
z	0.000	0.000	8.518

<r²> (average value of r²) Å²

<r²>	285.995
(<r²>)^1/2	16.911

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

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

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/6-31+G**

States and conformations

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