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	hartrees
Energy at 0K	-154.156397
Energy at 298.15K	-154.163209
HF Energy	-154.156397
Nuclear repulsion energy	82.542932

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'	4178	3796	57.39	83.92	0.22	0.36
2	A'	3224	2929	48.22	52.08	0.75	0.86
3	A'	3164	2875	20.70	202.90	0.01	0.01
4	A'	3132	2846	74.18	105.86	0.10	0.19
5	A'	1653	1501	1.99	2.62	0.74	0.85
6	A'	1617	1469	2.67	4.99	0.74	0.85
7	A'	1585	1440	14.12	2.56	0.33	0.50
8	A'	1524	1385	0.34	0.01	0.65	0.79
9	A'	1372	1246	100.84	0.74	0.53	0.69
10	A'	1200	1090	35.15	6.03	0.58	0.74
11	A'	1120	1017	61.65	4.33	0.19	0.32
12	A'	965	876	7.15	9.17	0.17	0.29
13	A'	448	407	11.27	0.35	0.50	0.66
14	A"	3234	2938	54.54	34.21	0.75	0.86
15	A"	3153	2864	54.06	91.99	0.75	0.86
16	A"	1598	1452	4.78	4.31	0.75	0.86
17	A"	1412	1283	0.23	3.58	0.75	0.86
18	A"	1285	1168	4.84	0.23	0.75	0.86
19	A"	877	797	0.00	0.05	0.75	0.86
20	A"	299	271	81.23	0.83	0.75	0.86
21	A"	261	237	50.19	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.416	0.000
C2	0.000	0.547	0.000
O3	-1.191	-0.196	0.000
H4	-1.934	0.377	0.000
H5	2.103	0.127	0.000
H6	1.134	-1.049	0.877
H7	1.134	-1.049	-0.877
H8	0.046	1.187	0.877
H9	0.046	1.187	-0.877

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.3668	3.1995	1.0836	1.0824	1.0824	2.1430	2.1430
C2	1.5122		1.4032	1.9411	2.1448	2.1459	2.1459	1.0865	1.0865
O3	2.3668	1.4032		0.9382	3.3097	2.6276	2.6276	2.0514	2.0514
H4	3.1995	1.9411	0.9382		4.0448	3.4954	3.4954	2.3114	2.3114
H5	1.0836	2.1448	3.3097	4.0448		1.7586	1.7586	2.4749	2.4749
H6	1.0824	2.1459	2.6276	3.4954	1.7586		1.7547	2.4869	3.0434
H7	1.0824	2.1459	2.6276	3.4954	1.7586	1.7547		3.0434	2.4869
H8	2.1430	1.0865	2.0514	2.3114	2.4749	2.4869	3.0434		1.7540
H9	2.1430	1.0865	2.0514	2.3114	2.4749	3.0434	2.4869	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.491	C1	C2	H8	110.031
C1	C2	H9	110.031	C2	C1	H5	110.344
C2	C1	H6	110.497	C2	C1	H7	110.497
C2	O3	H4	110.426	O3	C2	H8	110.320
O3	C2	H9	110.320	H5	C1	H6	108.568
H5	C1	H7	108.568	H6	C1	H7	108.302
H8	C2	H9	107.646

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/aug-cc-pVQZ

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	-0.862
2	C	0.016
3	O	-0.759
4	H	0.302
5	H	0.262
6	H	0.262
7	H	0.262
8	H	0.259
9	H	0.259

	x	y	z	Total
	0.120	1.640	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	4.945	-0.128	0.000
y	-0.128	4.485	0.000
z	0.000	0.000	4.179

<r²>	53.700
(<r²>)^1/2	7.328

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)