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	hartrees
Energy at 0K	-154.995706
Energy at 298.15K	-155.002350
HF Energy	-154.995706
Nuclear repulsion energy	81.921550

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'	3869	3720	20.98	98.16	0.29	0.45
2	A'	3137	3016	24.03	57.87	0.75	0.85
3	A'	3052	2934	14.71	109.64	0.01	0.01
4	A'	2971	2856	69.01	108.87	0.11	0.19
5	A'	1525	1466	2.19	3.63	0.62	0.77
6	A'	1495	1438	2.17	20.50	0.75	0.85
7	A'	1460	1404	12.84	3.33	0.63	0.77
8	A'	1391	1337	1.79	0.97	0.70	0.82
9	A'	1278	1228	77.35	4.78	0.75	0.86
10	A'	1132	1088	37.45	4.85	0.56	0.72
11	A'	1040	1000	42.32	3.70	0.13	0.22
12	A'	910	875	8.36	5.08	0.34	0.51
13	A'	413	397	10.25	0.26	0.69	0.82
14	A"	3138	3017	26.56	46.82	0.75	0.86
15	A"	3000	2884	64.89	87.22	0.75	0.86
16	A"	1477	1420	4.54	13.96	0.75	0.86
17	A"	1295	1245	0.02	11.06	0.75	0.86
18	A"	1180	1135	4.59	1.90	0.75	0.86
19	A"	814	783	0.13	0.08	0.75	0.86
20	A"	287	276	84.71	2.85	0.75	0.86
21	A"	241	232	29.95	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.416	0.000
C2	0.000	0.551	0.000
O3	-1.196	-0.205	0.000
H4	-1.934	0.408	0.000
H5	2.118	0.126	0.000
H6	1.132	-1.057	0.886
H7	1.132	-1.057	-0.886
H8	0.058	1.204	0.886
H9	0.058	1.204	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5157	2.3723	3.2090	1.0941	1.0939	1.0939	2.1545	2.1545
C2	1.5157		1.4147	1.9394	2.1598	2.1565	2.1565	1.1026	1.1026
O3	2.3723	1.4147		0.9597	3.3298	2.6319	2.6319	2.0841	2.0841
H4	3.2090	1.9394	0.9597		4.0615	3.5114	3.5114	2.3212	2.3212
H5	1.0941	2.1598	3.3298	4.0615		1.7766	1.7766	2.4881	2.4881
H6	1.0939	2.1565	2.6319	3.5114	1.7766		1.7715	2.5034	3.0670
H7	1.0939	2.1565	2.6319	3.5114	1.7766	1.7715		3.0670	2.5034
H8	2.1545	1.1026	2.0841	2.3212	2.4881	2.5034	3.0670		1.7725
H9	2.1545	1.1026	2.0841	2.3212	2.4881	3.0670	2.5034	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.056	C1	C2	H8	109.735
C1	C2	H9	109.735	C2	C1	H5	110.657
C2	C1	H6	110.412	C2	C1	H7	110.412
C2	O3	H4	108.003	O3	C2	H8	111.164
O3	C2	H9	111.164	H5	C1	H6	108.575
H5	C1	H7	108.575	H6	C1	H7	108.137
H8	C2	H9	106.983

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.427
2	C	-0.081
3	O	-0.441
4	H	0.302
5	H	0.135
6	H	0.149
7	H	0.149
8	H	0.107
9	H	0.107

	x	y	z	Total
	-0.024	1.423	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	4.578	-0.166	0.000
y	-0.166	4.058	0.000
z	0.000	0.000	3.760

<r²>	53.806
(<r²>)^1/2	7.335

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)