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	hartrees
Energy at 0K	-30.152696
Energy at 298.15K	-30.159517
HF Energy	-30.152696
Nuclear repulsion energy	49.165610

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'	4158	3734	39.14	92.28	0.31	0.47
2	A'	3293	2957	80.42	63.09	0.74	0.85
3	A'	3228	2899	33.81	212.30	0.03	0.05
4	A'	3203	2876	108.47	71.19	0.21	0.35
5	A'	1663	1494	3.38	5.27	0.63	0.78
6	A'	1627	1461	3.53	16.69	0.71	0.83
7	A'	1598	1435	16.76	8.02	0.44	0.61
8	A'	1523	1368	0.67	0.88	0.08	0.16
9	A'	1386	1245	131.51	6.46	0.56	0.72
10	A'	1197	1075	38.53	11.00	0.66	0.79
11	A'	1128	1013	48.93	5.41	0.32	0.49
12	A'	968	869	9.11	10.93	0.30	0.46
13	A'	436	392	13.01	0.32	0.60	0.75
14	A"	3306	2969	93.49	40.35	0.75	0.86
15	A"	3234	2904	93.87	94.77	0.75	0.86
16	A"	1609	1445	2.90	15.30	0.75	0.86
17	A"	1404	1261	0.05	17.88	0.75	0.86
18	A"	1279	1149	8.44	1.31	0.75	0.86
19	A"	868	779	0.25	0.12	0.75	0.86
20	A"	329	295	148.88	3.72	0.75	0.86
21	A"	267	240	18.03	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.422	0.000
C2	0.000	0.556	0.000
O3	-1.200	-0.200	0.000
H4	-1.943	0.392	0.000
H5	2.123	0.123	0.000
H6	1.137	-1.059	0.885
H7	1.137	-1.059	-0.885
H8	0.043	1.199	0.885
H9	0.043	1.199	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5294	2.3856	3.2228	1.0925	1.0909	1.0909	2.1660	2.1660
C2	1.5294		1.4182	1.9495	2.1667	2.1644	2.1644	1.0945	1.0945
O3	2.3856	1.4182		0.9502	3.3381	2.6421	2.6421	2.0701	2.0701
H4	3.2228	1.9495	0.9502		4.0744	3.5175	3.5175	2.3191	2.3191
H5	1.0925	2.1667	3.3381	4.0744		1.7749	1.7749	2.5031	2.5031
H6	1.0909	2.1644	2.6421	3.5175	1.7749		1.7698	2.5085	3.0701
H7	1.0909	2.1644	2.6421	3.5175	1.7749	1.7698		3.0701	2.5085
H8	2.1660	1.0945	2.0701	2.3191	2.5031	2.5085	3.0701		1.7701
H9	2.1660	1.0945	2.0701	2.3191	2.5031	3.0701	2.5085	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.003	C1	C2	H8	110.178
C1	C2	H9	110.178	C2	C1	H5	110.350
C2	C1	H6	110.260	C2	C1	H7	110.260
C2	O3	H4	109.207	O3	C2	H8	110.282
O3	C2	H9	110.282	H5	C1	H6	108.755
H5	C1	H7	108.755	H6	C1	H7	108.410
H8	C2	H9	107.924

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.265
2	C	-0.060
3	O	-0.596
4	H	0.416
5	H	0.103
6	H	0.111
7	H	0.111
8	H	0.090
9	H	0.090

	x	y	z	Total
	0.135	1.865	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	4.079	-0.218	0.000
y	-0.218	3.574	0.000
z	0.000	0.000	3.186

<r²>	47.562
(<r²>)^1/2	6.897

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)