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	hartrees
Energy at 0K	-155.035491
Energy at 298.15K	-155.042030
HF Energy	-155.035491
Nuclear repulsion energy	81.016148

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'	3699	3679	17.96	119.25	0.24	0.39
2	A'	3018	3001	28.44	60.21	0.75	0.85
3	A'	2958	2942	16.60	165.77	0.00	0.01
4	A'	2896	2880	67.66	134.26	0.07	0.14
5	A'	1487	1479	0.99	2.00	0.75	0.86
6	A'	1466	1458	3.44	8.41	0.75	0.86
7	A'	1399	1391	11.08	1.22	0.47	0.64
8	A'	1369	1361	1.04	0.06	0.25	0.40
9	A'	1230	1223	56.04	1.46	0.65	0.79
10	A'	1051	1046	10.94	6.64	0.32	0.49
11	A'	982	977	74.19	4.63	0.25	0.41
12	A'	856	851	19.74	5.66	0.20	0.34
13	A'	405	403	10.83	0.34	0.62	0.76
14	A"	3023	3007	32.24	42.55	0.75	0.86
15	A"	2918	2902	47.04	107.97	0.75	0.86
16	A"	1450	1442	6.09	4.79	0.75	0.86
17	A"	1258	1251	0.07	4.23	0.75	0.86
18	A"	1142	1136	2.26	0.73	0.75	0.86
19	A"	801	797	0.28	0.17	0.75	0.86
20	A"	267	266	66.38	1.30	0.75	0.86
21	A"	224	222	45.22	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	-0.395	0.000
C2	0.000	0.560	0.000
O3	-1.211	-0.233	0.000
H4	-1.974	0.366	0.000
H5	2.130	0.169	0.000
H6	1.169	-1.037	0.889
H7	1.169	-1.037	-0.889
H8	0.030	1.208	0.891
H9	0.030	1.208	-0.891

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.4052	3.2534	1.0973	1.0964	1.0964	2.1700	2.1700
C2	1.5250		1.4477	1.9837	2.1658	2.1698	2.1698	1.1026	1.1026
O3	2.4052	1.4477		0.9707	3.3652	2.6650	2.6650	2.1006	2.1006
H4	3.2534	1.9837	0.9707		4.1091	3.5556	3.5556	2.3495	2.3495
H5	1.0973	2.1658	3.3652	4.1091		1.7796	1.7796	2.5072	2.5072
H6	1.0964	2.1698	2.6650	3.5556	1.7796		1.7773	2.5180	3.0837
H7	1.0964	2.1698	2.6650	3.5556	1.7796	1.7773		3.0837	2.5180
H8	2.1700	1.1026	2.1006	2.3495	2.5072	2.5180	3.0837		1.7829
H9	2.1700	1.1026	2.1006	2.3495	2.5072	3.0837	2.5180	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.988	C1	C2	H8	110.312
C1	C2	H9	110.312	C2	C1	H5	110.290
C2	C1	H6	110.666	C2	C1	H7	110.666
C2	O3	H4	108.615	O3	C2	H8	110.174
O3	C2	H9	110.174	H5	C1	H6	108.426
H5	C1	H7	108.426	H6	C1	H7	108.290
H8	C2	H9	107.888

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.381
2	C	-0.002
3	O	-0.573
4	H	0.230
5	H	0.147
6	H	0.148
7	H	0.148
8	H	0.141
9	H	0.141

	x	y	z	Total
	0.181	1.581	0.000	1.591
CHELPG
AIM
ESP

	x	y	z
x	5.699	-0.130	0.000
y	-0.130	5.017	0.000
z	0.000	0.000	4.642

<r²>	55.464
(<r²>)^1/2	7.447

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)