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	hartrees
Energy at 0K	-155.051927
Energy at 298.15K	-155.058613
HF Energy	-155.051927
Nuclear repulsion energy	82.074234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3920	3747	29.14	92.04	0.27	0.42
2	A'	3136	2998	27.42	59.24	0.74	0.85
3	A'	3056	2922	16.03	153.52	0.01	0.01
4	A'	2999	2867	68.56	130.24	0.09	0.16
5	A'	1538	1470	1.72	3.90	0.68	0.81
6	A'	1509	1442	2.68	11.12	0.75	0.86
7	A'	1469	1405	11.15	2.99	0.36	0.53
8	A'	1411	1349	2.93	0.13	0.74	0.85
9	A'	1287	1230	76.62	2.07	0.75	0.85
10	A'	1135	1085	37.03	5.06	0.60	0.75
11	A'	1051	1004	51.56	4.35	0.13	0.24
12	A'	917	877	8.42	5.50	0.30	0.46
13	A'	423	405	10.81	0.29	0.66	0.79
14	A"	3137	2999	30.67	45.32	0.75	0.86
15	A"	3029	2896	53.32	96.87	0.75	0.86
16	A"	1490	1424	6.16	7.53	0.75	0.86
17	A"	1314	1256	0.00	6.57	0.75	0.86
18	A"	1191	1138	4.10	0.81	0.75	0.86
19	A"	830	794	0.10	0.06	0.75	0.86
20	A"	286	273	85.81	2.14	0.75	0.86
21	A"	247	236	32.88	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.408	0.000
C2	0.000	0.551	0.000
O3	-1.194	-0.211	0.000
H4	-1.940	0.388	0.000
H5	2.111	0.139	0.000
H6	1.137	-1.045	0.883
H7	1.137	-1.045	-0.883
H8	0.048	1.197	0.884
H9	0.048	1.197	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5116	2.3709	3.2088	1.0902	1.0896	1.0896	2.1477	2.1477
C2	1.5116		1.4163	1.9469	2.1510	2.1495	2.1495	1.0963	1.0963
O3	2.3709	1.4163		0.9563	3.3238	2.6287	2.6287	2.0754	2.0754
H4	3.2088	1.9469	0.9563		4.0589	3.5073	3.5073	2.3218	2.3218
H5	1.0902	2.1510	3.3238	4.0589		1.7700	1.7700	2.4811	2.4811
H6	1.0896	2.1495	2.6287	3.5073	1.7700		1.7667	2.4922	3.0556
H7	1.0896	2.1495	2.6287	3.5073	1.7700	1.7667		3.0556	2.4922
H8	2.1477	1.0963	2.0754	2.3218	2.4811	2.4922	3.0556		1.7689
H9	2.1477	1.0963	2.0754	2.3218	2.4811	3.0556	2.4922	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.099	C1	C2	H8	109.855
C1	C2	H9	109.855	C2	C1	H5	110.482
C2	C1	H6	110.395	C2	C1	H7	110.395
C2	O3	H4	108.735	O3	C2	H8	110.735
O3	C2	H9	110.735	H5	C1	H6	108.587
H5	C1	H7	108.587	H6	C1	H7	108.331
H8	C2	H9	107.564

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.249
2	C	0.050
3	O	-0.331
4	H	0.186
5	H	0.075
6	H	0.089
7	H	0.089
8	H	0.046
9	H	0.046

	x	y	z	Total
	0.025	1.537	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	4.961	-0.182	0.000
y	-0.182	4.481	0.000
z	0.000	0.000	4.103

<r²>	53.890
(<r²>)^1/2	7.341

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)