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	hartrees
Energy at 0K	-152.972063
Energy at 298.15K	-152.978580
HF Energy	-152.972063
Nuclear repulsion energy	80.262467

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'	3769	3328	36.77	52.79	0.30	0.46
2	A'	3530	3117	0.48	27.98	0.75	0.86
3	A'	3355	2963	0.50	39.09	0.01	0.03
4	A'	3269	2887	15.84	40.12	0.13	0.24
5	A'	1703	1504	1.06	0.49	0.75	0.86
6	A'	1682	1485	4.23	26.73	0.75	0.86
7	A'	1631	1440	7.44	6.73	0.71	0.83
8	A'	1561	1379	0.39	2.78	0.73	0.85
9	A'	1423	1257	36.54	8.91	0.75	0.86
10	A'	1222	1079	3.66	5.11	0.48	0.65
11	A'	1120	989	8.53	3.43	0.28	0.44
12	A'	983	868	0.48	5.74	0.32	0.49
13	A'	403	356	6.37	0.35	0.69	0.81
14	A"	3532	3119	0.70	22.60	0.75	0.86
15	A"	3368	2974	18.78	33.91	0.75	0.86
16	A"	1677	1481	2.74	16.29	0.75	0.86
17	A"	1379	1217	0.07	13.25	0.75	0.86
18	A"	1225	1082	6.93	3.96	0.75	0.86
19	A"	877	774	0.83	0.01	0.75	0.86
20	A"	348	307	69.91	8.01	0.75	0.86
21	A"	208	183	2.38	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.193	-0.420	0.000
C2	0.000	0.561	0.000
O3	-1.227	-0.226	0.000
H4	-1.938	0.507	0.000
H5	2.139	0.135	0.000
H6	1.160	-1.060	0.890
H7	1.160	-1.060	-0.890
H8	0.070	1.220	0.893
H9	0.070	1.220	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5447	2.4282	3.2658	1.0969	1.0966	1.0966	2.1794	2.1794
C2	1.5447		1.4582	1.9392	2.1816	2.1832	2.1832	1.1121	1.1121
O3	2.4282	1.4582		1.0212	3.3861	2.6810	2.6810	2.1381	2.1381
H4	3.2658	1.9392	1.0212		4.0949	3.5844	3.5844	2.3105	2.3105
H5	1.0969	2.1816	3.3861	4.0949		1.7827	1.7827	2.5021	2.5021
H6	1.0966	2.1832	2.6810	3.5844	1.7827		1.7797	2.5275	3.0932
H7	1.0966	2.1832	2.6810	3.5844	1.7827	1.7797		3.0932	2.5275
H8	2.1794	1.1121	2.1381	2.3105	2.5021	2.5275	3.0932		1.7864
H9	2.1794	1.1121	2.1381	2.3105	2.5021	3.0932	2.5275	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.885	C1	C2	H8	109.148
C1	C2	H9	109.148	C2	C1	H5	110.198
C2	C1	H6	110.339	C2	C1	H7	110.339
C2	O3	H4	101.450	O3	C2	H8	111.872
O3	C2	H9	111.872	H5	C1	H6	108.721
H5	C1	H7	108.721	H6	C1	H7	108.473
H8	C2	H9	106.870

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B1B95/STO-3G

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	-0.232
2	C	-0.051
3	O	-0.255
4	H	0.169
5	H	0.078
6	H	0.083
7	H	0.083
8	H	0.062
9	H	0.062

	x	y	z	Total
	0.105	1.334	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	2.560	-0.138	0.000
y	-0.138	1.954	0.000
z	0.000	0.000	1.639

<r²>	54.758
(<r²>)^1/2	7.400

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)