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	hartrees
Energy at 0K	-155.022919
Energy at 298.15K	-155.029543
HF Energy	-155.022919
Nuclear repulsion energy	82.212881

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'	3885	3885	32.75	106.24	0.21	0.35
2	A'	3141	3141	24.59	55.18	0.74	0.85
3	A'	3064	3064	14.98	179.91	0.00	0.00
4	A'	3009	3009	66.31	146.23	0.07	0.12
5	A'	1525	1525	1.81	2.56	0.69	0.82
6	A'	1499	1499	2.63	6.72	0.75	0.86
7	A'	1451	1451	12.49	1.18	0.46	0.63
8	A'	1396	1396	1.97	0.06	0.44	0.61
9	A'	1267	1267	68.75	0.82	0.74	0.85
10	A'	1122	1122	45.39	5.40	0.52	0.68
11	A'	1046	1046	46.47	5.61	0.11	0.20
12	A'	911	911	11.50	5.05	0.19	0.32
13	A'	412	412	10.88	0.32	0.61	0.76
14	A"	3143	3143	28.04	40.15	0.75	0.86
15	A"	3038	3038	44.52	96.98	0.75	0.86
16	A"	1480	1480	6.24	4.55	0.75	0.86
17	A"	1301	1301	0.00	3.63	0.75	0.86
18	A"	1178	1178	3.37	0.42	0.75	0.86
19	A"	814	814	0.24	0.15	0.75	0.86
20	A"	280	280	78.48	1.11	0.75	0.86
21	A"	236	236	37.27	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.400	0.000
C2	0.000	0.551	0.000
O3	-1.190	-0.218	0.000
H4	-1.943	0.372	0.000
H5	2.106	0.150	0.000
H6	1.139	-1.036	0.882
H7	1.139	-1.036	-0.882
H8	0.039	1.195	0.883
H9	0.039	1.195	-0.883

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5056	2.3648	3.2047	1.0879	1.0875	1.0875	2.1438	2.1438
C2	1.5056		1.4173	1.9511	2.1437	2.1429	2.1429	1.0937	1.0937
O3	2.3648	1.4173		0.9566	3.3169	2.6212	2.6212	2.0709	2.0709
H4	3.2047	1.9511	0.9566		4.0550	3.5010	3.5010	2.3206	2.3206
H5	1.0879	2.1437	3.3169	4.0550		1.7664	1.7664	2.4784	2.4784
H6	1.0875	2.1429	2.6212	3.5010	1.7664		1.7631	2.4871	3.0496
H7	1.0875	2.1429	2.6212	3.5010	1.7664	1.7631		3.0496	2.4871
H8	2.1438	1.0937	2.0709	2.3206	2.4784	2.4871	3.0496		1.7663
H9	2.1438	1.0937	2.0709	2.3206	2.4784	3.0496	2.4871	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.971	C1	C2	H8	110.120
C1	C2	H9	110.120	C2	C1	H5	110.463
C2	C1	H6	110.425	C2	C1	H7	110.425
C2	O3	H4	109.004	O3	C2	H8	110.465
O3	C2	H9	110.465	H5	C1	H6	108.578
H5	C1	H7	108.578	H6	C1	H7	108.308
H8	C2	H9	107.708

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B1B95/daug-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	-1.489
2	C	-0.091
3	O	-0.793
4	H	0.216
5	H	0.306
6	H	0.389
7	H	0.389
8	H	0.536
9	H	0.536

	x	y	z	Total
	0.115	1.551	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	5.439	-0.138	0.000
y	-0.138	4.893	0.000
z	0.000	0.000	4.527

<r²>	53.857
(<r²>)^1/2	7.339

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)