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	hartrees
Energy at 0K	-154.982844
Energy at 298.15K	-154.989508
HF Energy	-154.982844
Nuclear repulsion energy	81.945894

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'	3893	3729	31.93	105.76	0.21	0.35
2	A'	3158	3025	24.97	55.46	0.75	0.85
3	A'	3070	2941	15.13	182.29	0.00	0.01
4	A'	3021	2893	68.77	136.57	0.07	0.13
5	A'	1503	1440	1.45	2.81	0.73	0.84
6	A'	1475	1413	2.37	5.84	0.75	0.86
7	A'	1441	1381	12.89	2.19	0.52	0.68
8	A'	1373	1316	2.16	0.06	0.53	0.69
9	A'	1269	1216	70.03	0.92	0.72	0.84
10	A'	1123	1075	53.94	5.19	0.57	0.73
11	A'	1052	1008	33.34	6.50	0.11	0.21
12	A'	911	872	12.40	4.78	0.20	0.34
13	A'	413	396	10.77	0.29	0.61	0.75
14	A"	3160	3027	28.53	41.16	0.75	0.86
15	A"	3058	2929	46.45	97.84	0.75	0.86
16	A"	1455	1393	6.10	4.78	0.75	0.86
17	A"	1290	1236	0.01	3.90	0.75	0.86
18	A"	1168	1119	3.16	0.40	0.75	0.86
19	A"	810	776	0.21	0.17	0.75	0.86
20	A"	300	287	92.88	1.38	0.75	0.86
21	A"	239	229	23.53	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.401	0.000
C2	0.000	0.553	0.000
O3	-1.192	-0.220	0.000
H4	-1.946	0.372	0.000
H5	2.113	0.155	0.000
H6	1.140	-1.041	0.888
H7	1.140	-1.041	-0.888
H8	0.038	1.201	0.890
H9	0.038	1.201	-0.890

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5084	2.3675	3.2095	1.0955	1.0951	1.0951	2.1523	2.1523
C2	1.5084		1.4208	1.9548	2.1503	2.1512	2.1512	1.1011	1.1011
O3	2.3675	1.4208		0.9592	3.3262	2.6264	2.6264	2.0794	2.0794
H4	3.2095	1.9548	0.9592		4.0653	3.5084	3.5084	2.3276	2.3276
H5	1.0955	2.1503	3.3262	4.0653		1.7790	1.7790	2.4879	2.4879
H6	1.0951	2.1512	2.6264	3.5084	1.7790		1.7759	2.4972	3.0653
H7	1.0951	2.1512	2.6264	3.5084	1.7790	1.7759		3.0653	2.4972
H8	2.1523	1.1011	2.0794	2.3276	2.4879	2.4972	3.0653		1.7795
H9	2.1523	1.1011	2.0794	2.3276	2.4879	3.0653	2.4972	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.813	C1	C2	H8	110.161
C1	C2	H9	110.161	C2	C1	H5	110.338
C2	C1	H6	110.431	C2	C1	H7	110.431
C2	O3	H4	108.890	O3	C2	H8	110.448
O3	C2	H9	110.448	H5	C1	H6	108.608
H5	C1	H7	108.608	H6	C1	H7	108.364
H8	C2	H9	107.820

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B1B95/aug-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	0.506
2	C	0.923
3	O	-0.445
4	H	0.072
5	H	-0.139
6	H	-0.162
7	H	-0.162
8	H	-0.296
9	H	-0.296

	x	y	z	Total
	0.118	1.554	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	5.457	-0.138	0.000
y	-0.138	4.909	0.000
z	0.000	0.000	4.535

<r²>	54.126
(<r²>)^1/2	7.357

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)