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	hartrees
Energy at 0K	-155.033799
Energy at 298.15K	-155.040474
HF Energy	-155.033799
Nuclear repulsion energy	81.605840

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'	3751	3593	9.68	115.08	0.31	0.47
2	A'	3129	2997	31.51	61.04	0.75	0.86
3	A'	3058	2929	15.70	109.97	0.01	0.02
4	A'	2983	2858	73.20	108.14	0.12	0.22
5	A'	1561	1495	2.63	4.27	0.63	0.78
6	A'	1532	1467	3.10	26.87	0.75	0.86
7	A'	1482	1419	16.22	5.65	0.66	0.80
8	A'	1428	1368	0.42	1.17	0.64	0.78
9	A'	1292	1237	86.48	7.01	0.75	0.86
10	A'	1124	1077	22.99	5.73	0.55	0.71
11	A'	1043	999	56.25	2.93	0.18	0.31
12	A'	912	873	10.16	5.98	0.39	0.56
13	A'	417	400	11.30	0.28	0.69	0.82
14	A"	3134	3002	34.31	49.29	0.75	0.86
15	A"	3007	2880	77.47	91.88	0.75	0.86
16	A"	1514	1450	4.42	17.49	0.75	0.86
17	A"	1310	1255	0.08	14.89	0.75	0.86
18	A"	1195	1145	4.85	3.31	0.75	0.86
19	A"	830	795	0.02	0.06	0.75	0.86
20	A"	301	289	98.62	4.50	0.75	0.86
21	A"	251	241	32.56	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.411	0.000
C2	0.000	0.556	0.000
O3	-1.199	-0.215	0.000
H4	-1.948	0.400	0.000
H5	2.123	0.135	0.000
H6	1.138	-1.052	0.887
H7	1.138	-1.052	-0.887
H8	0.051	1.208	0.888
H9	0.051	1.208	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5197	2.3798	3.2242	1.0957	1.0949	1.0949	2.1601	2.1601
C2	1.5197		1.4252	1.9539	2.1644	2.1601	2.1601	1.1026	1.1026
O3	2.3798	1.4252		0.9691	3.3404	2.6360	2.6360	2.0914	2.0914
H4	3.2242	1.9539	0.9691		4.0795	3.5238	3.5238	2.3312	2.3312
H5	1.0957	2.1644	3.3404	4.0795		1.7791	1.7791	2.4966	2.4966
H6	1.0949	2.1601	2.6360	3.5238	1.7791		1.7738	2.5076	3.0719
H7	1.0949	2.1601	2.6360	3.5238	1.7791	1.7738		3.0719	2.5076
H8	2.1601	1.1026	2.0914	2.3312	2.4966	2.5076	3.0719		1.7752
H9	2.1601	1.1026	2.0914	2.3312	2.4966	3.0719	2.5076	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.781	C1	C2	H8	109.905
C1	C2	H9	109.905	C2	C1	H5	110.650
C2	C1	H6	110.356	C2	C1	H7	110.356
C2	O3	H4	107.867	O3	C2	H8	111.016
O3	C2	H9	111.016	H5	C1	H6	108.611
H5	C1	H7	108.611	H6	C1	H7	108.188
H8	C2	H9	107.228

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31G*

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	-0.442
2	C	-0.026
3	O	-0.613
4	H	0.389
5	H	0.140
6	H	0.158
7	H	0.158
8	H	0.118
9	H	0.118

	x	y	z	Total
	-0.018	1.563	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	4.365	-0.140	0.000
y	-0.140	3.843	0.000
z	0.000	0.000	3.524

<r²>	54.208
(<r²>)^1/2	7.363

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)