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	hartrees
Energy at 0K	-154.986348
Energy at 298.15K	-154.992897
HF Energy	-154.986348
Nuclear repulsion energy	80.739856

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'	3678	3659	14.60	116.81	0.26	0.42
2	A'	3036	3020	31.05	67.97	0.75	0.86
3	A'	2969	2953	19.06	151.03	0.00	0.01
4	A'	2906	2890	78.92	130.98	0.10	0.18
5	A'	1487	1479	1.05	2.54	0.75	0.86
6	A'	1468	1460	4.64	14.77	0.73	0.84
7	A'	1401	1393	18.20	3.15	0.52	0.69
8	A'	1366	1358	0.34	0.22	0.55	0.71
9	A'	1223	1217	62.59	3.74	0.75	0.85
10	A'	1051	1045	13.46	6.97	0.38	0.55
11	A'	987	982	75.17	4.50	0.34	0.51
12	A'	858	854	21.43	6.14	0.30	0.46
13	A'	403	401	11.88	0.40	0.61	0.76
14	A"	3044	3028	34.35	49.36	0.75	0.86
15	A"	2933	2918	59.12	119.85	0.75	0.86
16	A"	1451	1443	7.19	8.85	0.75	0.86
17	A"	1257	1250	0.28	8.62	0.75	0.86
18	A"	1141	1135	2.94	1.00	0.75	0.86
19	A"	800	795	0.14	0.19	0.75	0.86
20	A"	277	276	89.48	1.53	0.75	0.86
21	A"	231	230	47.67	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.397	0.000
C2	0.000	0.563	0.000
O3	-1.213	-0.235	0.000
H4	-1.981	0.368	0.000
H5	2.137	0.169	0.000
H6	1.170	-1.042	0.893
H7	1.170	-1.042	-0.893
H8	0.032	1.214	0.896
H9	0.032	1.214	-0.896

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5297	2.4096	3.2628	1.1027	1.1016	1.1016	2.1775	2.1775
C2	1.5297		1.4520	1.9903	2.1733	2.1772	2.1772	1.1080	1.1080
O3	2.4096	1.4520		0.9763	3.3748	2.6694	2.6694	2.1097	2.1097
H4	3.2628	1.9903	0.9763		4.1230	3.5652	3.5652	2.3596	2.3596
H5	1.1027	2.1733	3.3748	4.1230		1.7889	1.7889	2.5157	2.5157
H6	1.1016	2.1772	2.6694	3.5652	1.7889		1.7860	2.5262	3.0957
H7	1.1016	2.1772	2.6694	3.5652	1.7889	1.7860		3.0957	2.5262
H8	2.1775	1.1080	2.1097	2.3596	2.5157	2.5262	3.0957		1.7926
H9	2.1775	1.1080	2.1097	2.3596	2.5157	3.0957	2.5262	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.803	C1	C2	H8	110.261
C1	C2	H9	110.261	C2	C1	H5	110.248
C2	C1	H6	110.618	C2	C1	H7	110.618
C2	O3	H4	108.511	O3	C2	H8	110.271
O3	C2	H9	110.271	H5	C1	H6	108.490
H5	C1	H7	108.490	H6	C1	H7	108.308
H8	C2	H9	107.983

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/6-31+G**

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	-0.419
2	C	-0.104
3	O	-0.509
4	H	0.333
5	H	0.140
6	H	0.159
7	H	0.159
8	H	0.121
9	H	0.121

	x	y	z	Total
	0.175	1.747	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	5.191	-0.087	0.000
y	-0.087	4.662	0.000
z	0.000	0.000	4.297

<r²>	55.719
(<r²>)^1/2	7.465

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)