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	hartrees
Energy at 0K	-154.972222
Energy at 298.15K	-154.978890
HF Energy	-154.972222
Nuclear repulsion energy	80.988349

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'	3786	3786	5.90	121.05	0.30	0.46
2	A'	3177	3177	45.69	51.71	0.75	0.86
3	A'	3077	3077	22.98	167.55	0.01	0.02
4	A'	3040	3040	85.48	99.31	0.11	0.20
5	A'	1557	1557	3.06	3.29	0.74	0.85
6	A'	1541	1541	7.76	21.66	0.75	0.86
7	A'	1473	1473	18.95	3.76	0.43	0.60
8	A'	1448	1448	6.18	0.20	0.67	0.80
9	A'	1272	1272	68.61	12.13	0.59	0.74
10	A'	1124	1124	15.97	8.45	0.46	0.63
11	A'	1057	1057	74.03	4.11	0.31	0.47
12	A'	911	911	15.45	9.71	0.28	0.44
13	A'	416	416	17.74	0.34	0.61	0.76
14	A"	3188	3188	52.08	37.05	0.75	0.86
15	A"	3090	3090	70.99	75.11	0.75	0.86
16	A"	1518	1518	10.23	13.51	0.75	0.86
17	A"	1315	1315	0.70	16.84	0.75	0.86
18	A"	1190	1190	6.39	3.42	0.75	0.86
19	A"	853	853	2.07	0.19	0.75	0.86
20	A"	300	300	156.84	6.29	0.75	0.86
21	A"	238	238	43.03	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.382	0.000
C2	0.000	0.571	0.000
O3	-1.203	-0.249	0.000
H4	-2.006	0.301	0.000
H5	2.130	0.178	0.000
H6	1.159	-1.022	0.887
H7	1.159	-1.022	-0.887
H8	0.027	1.214	0.892
H9	0.027	1.214	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5235	2.3951	3.2667	1.0955	1.0936	1.0936	2.1664	2.1664
C2	1.5235		1.4560	2.0243	2.1657	2.1602	2.1602	1.0998	1.0998
O3	2.3951	1.4560		0.9733	3.3601	2.6386	2.6386	2.1091	2.1091
H4	3.2667	2.0243	0.9733		4.1377	3.5430	3.5430	2.4003	2.4003
H5	1.0955	2.1657	3.3601	4.1377		1.7800	1.7800	2.5084	2.5084
H6	1.0936	2.1602	2.6386	3.5430	1.7800		1.7731	2.5063	3.0732
H7	1.0936	2.1602	2.6386	3.5430	1.7800	1.7731		3.0732	2.5063
H8	2.1664	1.0998	2.1091	2.4003	2.5084	2.5063	3.0732		1.7838
H9	2.1664	1.0998	2.1091	2.4003	2.5084	3.0732	2.5063	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.979	C1	C2	H8	110.301
C1	C2	H9	110.301	C2	C1	H5	110.503
C2	C1	H6	110.179	C2	C1	H7	110.179
C2	O3	H4	111.312	O3	C2	H8	110.445
O3	C2	H9	110.445	H5	C1	H6	108.804
H5	C1	H7	108.804	H6	C1	H7	108.320
H8	C2	H9	108.377

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/SDD

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	-0.606
2	C	-0.211
3	O	-0.520
4	H	0.359
5	H	0.185
6	H	0.218
7	H	0.218
8	H	0.178
9	H	0.178

	x	y	z	Total
	0.103	2.068	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	4.262	-0.102	0.000
y	-0.102	3.613	0.000
z	0.000	0.000	3.263

<r²>	54.694
(<r²>)^1/2	7.396

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)