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	hartrees
Energy at 0K	-155.066188
Energy at 298.15K	-155.072864
HF Energy	-155.066188
Nuclear repulsion energy	82.087480

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'	3927	3927	32.68	94.47	0.24	0.38
2	A'	3134	3134	26.13	55.83	0.74	0.85
3	A'	3055	3055	15.25	165.67	0.00	0.01
4	A'	2999	2999	67.61	133.26	0.08	0.14
5	A'	1534	1534	2.03	3.37	0.69	0.81
6	A'	1506	1506	2.80	8.29	0.75	0.86
7	A'	1467	1467	11.22	2.14	0.33	0.50
8	A'	1409	1409	2.92	0.05	0.62	0.77
9	A'	1284	1284	74.42	1.32	0.75	0.86
10	A'	1134	1134	39.24	4.98	0.56	0.72
11	A'	1051	1051	51.01	4.53	0.13	0.23
12	A'	916	916	8.44	5.46	0.25	0.40
13	A'	424	424	11.08	0.30	0.64	0.78
14	A"	3136	3136	29.40	42.02	0.75	0.86
15	A"	3029	3029	48.91	93.60	0.75	0.86
16	A"	1489	1489	6.46	5.83	0.75	0.86
17	A"	1314	1314	0.00	5.06	0.75	0.86
18	A"	1190	1190	3.98	0.48	0.75	0.86
19	A"	830	830	0.17	0.08	0.75	0.86
20	A"	284	284	79.11	1.46	0.75	0.86
21	A"	244	244	40.01	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.407	0.000
C2	0.000	0.550	0.000
O3	-1.195	-0.210	0.000
H4	-1.942	0.384	0.000
H5	2.110	0.142	0.000
H6	1.140	-1.044	0.883
H7	1.140	-1.044	-0.883
H8	0.046	1.195	0.884
H9	0.046	1.195	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5113	2.3721	3.2102	1.0897	1.0892	1.0892	2.1476	2.1476
C2	1.5113		1.4161	1.9489	2.1492	2.1496	2.1496	1.0957	1.0957
O3	2.3721	1.4161		0.9549	3.3235	2.6315	2.6315	2.0731	2.0731
H4	3.2102	1.9489	0.9549		4.0592	3.5095	3.5095	2.3222	2.3222
H5	1.0897	2.1492	3.3235	4.0592		1.7691	1.7691	2.4800	2.4800
H6	1.0892	2.1496	2.6315	3.5095	1.7691		1.7661	2.4925	3.0555
H7	1.0892	2.1496	2.6315	3.5095	1.7691	1.7661		3.0555	2.4925
H8	2.1476	1.0957	2.0731	2.3222	2.4800	2.4925	3.0555		1.7685
H9	2.1476	1.0957	2.0731	2.3222	2.4800	3.0555	2.4925	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.210	C1	C2	H8	109.908
C1	C2	H9	109.908	C2	C1	H5	110.386
C2	C1	H6	110.457	C2	C1	H7	110.457
C2	O3	H4	109.012	O3	C2	H8	110.604
O3	C2	H9	110.604	H5	C1	H6	108.567
H5	C1	H7	108.567	H6	C1	H7	108.341
H8	C2	H9	107.610

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/cc-pVQZ

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	-0.006
2	C	0.323
3	O	-0.432
4	H	0.224
5	H	-0.011
6	H	0.013
7	H	0.013
8	H	-0.061
9	H	-0.061

	x	y	z	Total
	0.065	1.553	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.160	-0.160	0.000
y	-0.160	4.673	0.000
z	0.000	0.000	4.301

<r²>	53.945
(<r²>)^1/2	7.345

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)