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	hartrees
Energy at 0K	-154.994216
Energy at 298.15K	-155.000760
HF Energy	-154.994216
Nuclear repulsion energy	80.699522

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'	3673	3673	16.59	129.55	0.22	0.35
2	A'	3033	3033	30.03	62.99	0.75	0.85
3	A'	2963	2963	17.81	193.29	0.00	0.00
4	A'	2908	2908	71.88	159.45	0.07	0.12
5	A'	1457	1457	0.84	1.98	0.69	0.82
6	A'	1434	1434	2.66	8.47	0.75	0.86
7	A'	1381	1381	12.43	1.34	0.71	0.83
8	A'	1337	1337	0.91	0.12	0.47	0.64
9	A'	1227	1227	54.80	1.29	0.50	0.66
10	A'	1043	1043	16.09	7.22	0.34	0.50
11	A'	991	991	65.59	5.71	0.19	0.31
12	A'	853	853	21.94	5.50	0.20	0.34
13	A'	402	402	10.35	0.37	0.61	0.76
14	A"	3037	3037	34.31	45.29	0.75	0.86
15	A"	2937	2937	49.14	115.22	0.75	0.86
16	A"	1419	1419	5.64	5.13	0.75	0.86
17	A"	1242	1242	0.07	3.93	0.75	0.86
18	A"	1126	1126	2.00	0.69	0.75	0.86
19	A"	790	790	0.23	0.26	0.75	0.86
20	A"	280	280	82.26	1.57	0.75	0.86
21	A"	220	220	23.97	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.395	0.000
C2	0.000	0.563	0.000
O3	-1.213	-0.237	0.000
H4	-1.979	0.365	0.000
H5	2.138	0.176	0.000
H6	1.171	-1.040	0.896
H7	1.171	-1.040	-0.896
H8	0.028	1.214	0.899
H9	0.028	1.214	-0.899

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5287	2.4091	3.2595	1.1054	1.1044	1.1044	2.1793	2.1793
C2	1.5287		1.4535	1.9885	2.1726	2.1786	2.1786	1.1102	1.1102
O3	2.4091	1.4535		0.9744	3.3761	2.6704	2.6704	2.1110	2.1110
H4	3.2595	1.9885	0.9744		4.1206	3.5635	3.5635	2.3572	2.3572
H5	1.1054	2.1726	3.3761	4.1206		1.7934	1.7934	2.5172	2.5172
H6	1.1044	2.1786	2.6704	3.5635	1.7934		1.7918	2.5278	3.1001
H7	1.1044	2.1786	2.6704	3.5635	1.7934	1.7918		3.1001	2.5278
H8	2.1793	1.1102	2.1110	2.3572	2.5172	2.5278	3.1001		1.7976
H9	2.1793	1.1102	2.1110	2.3572	2.5172	3.1001	2.5278	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.748	C1	C2	H8	110.349
C1	C2	H9	110.349	C2	C1	H5	110.096
C2	C1	H6	110.629	C2	C1	H7	110.629
C2	O3	H4	108.358	O3	C2	H8	110.140
O3	C2	H9	110.140	H5	C1	H6	108.497
H5	C1	H7	108.497	H6	C1	H7	108.425
H8	C2	H9	108.120

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/daug-cc-pVDZ

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	1.008
2	C	2.223
3	O	-0.741
4	H	0.442
5	H	-0.498
6	H	-0.403
7	H	-0.403
8	H	-0.814
9	H	-0.814

	x	y	z	Total
	0.188	1.547	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	5.991	-0.126	0.000
y	-0.126	5.334	0.000
z	0.000	0.000	4.933

<r²>	55.809
(<r²>)^1/2	7.471

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)