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	hartrees
Energy at 0K	-155.043123
Energy at 298.15K	-155.049787
HF Energy	-155.043123
Nuclear repulsion energy	81.871835

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'	3856	3718	25.09	107.96	0.27	0.43
2	A'	3124	3012	26.35	60.39	0.75	0.86
3	A'	3048	2939	15.28	152.80	0.01	0.01
4	A'	2984	2878	70.55	139.07	0.09	0.17
5	A'	1525	1471	2.23	4.30	0.66	0.79
6	A'	1497	1443	3.05	16.35	0.75	0.86
7	A'	1453	1401	13.41	4.24	0.56	0.72
8	A'	1400	1350	2.58	0.25	0.71	0.83
9	A'	1268	1223	72.11	3.68	0.73	0.84
10	A'	1112	1073	32.23	6.24	0.60	0.75
11	A'	1041	1003	57.61	4.02	0.16	0.27
12	A'	906	873	12.62	5.05	0.40	0.57
13	A'	417	403	12.43	0.40	0.66	0.80
14	A"	3128	3017	29.22	47.24	0.75	0.86
15	A"	3013	2906	56.87	103.84	0.75	0.86
16	A"	1477	1424	6.46	10.56	0.75	0.86
17	A"	1301	1255	0.15	12.03	0.75	0.86
18	A"	1179	1137	4.24	1.20	0.75	0.86
19	A"	821	792	0.11	0.13	0.75	0.86
20	A"	287	276	79.22	2.21	0.75	0.86
21	A"	247	238	57.74	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.403	0.000
C2	0.000	0.551	0.000
O3	-1.197	-0.217	0.000
H4	-1.946	0.385	0.000
H5	2.114	0.150	0.000
H6	1.145	-1.042	0.885
H7	1.145	-1.042	-0.885
H8	0.045	1.199	0.887
H9	0.045	1.199	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5109	2.3763	3.2159	1.0926	1.0918	1.0918	2.1496	2.1496
C2	1.5109		1.4228	1.9534	2.1520	2.1525	2.1525	1.0990	1.0990
O3	2.3763	1.4228		0.9609	3.3319	2.6367	2.6367	2.0824	2.0824
H4	3.2159	1.9534	0.9609		4.0673	3.5182	3.5182	2.3271	2.3271
H5	1.0926	2.1520	3.3319	4.0673		1.7724	1.7724	2.4835	2.4835
H6	1.0918	2.1525	2.6367	3.5182	1.7724		1.7698	2.4965	3.0611
H7	1.0918	2.1525	2.6367	3.5182	1.7724	1.7698		3.0611	2.4965
H8	2.1496	1.0990	2.0824	2.3271	2.4835	2.4965	3.0611		1.7731
H9	2.1496	1.0990	2.0824	2.3271	2.4835	3.0611	2.4965	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.153	C1	C2	H8	109.894
C1	C2	H9	109.894	C2	C1	H5	110.468
C2	C1	H6	110.549	C2	C1	H7	110.549
C2	O3	H4	108.511	O3	C2	H8	110.677
O3	C2	H9	110.677	H5	C1	H6	108.459
H5	C1	H7	108.459	H6	C1	H7	108.284
H8	C2	H9	107.550

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/TZVP

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	-0.329
2	C	-0.096
3	O	-0.389
4	H	0.265
5	H	0.110
6	H	0.123
7	H	0.123
8	H	0.097
9	H	0.097

	x	y	z	Total
	0.071	1.694	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	4.862	-0.133	0.000
y	-0.133	4.388	0.000
z	0.000	0.000	4.091

<r²>	54.166
(<r²>)^1/2	7.360

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)