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	hartrees
Energy at 0K	-155.018982
Energy at 298.15K	-155.025632
HF Energy	-155.018982
Nuclear repulsion energy	82.262025

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'	3891	3724	29.00	102.17	0.27	0.42
2	A'	3142	3007	26.56	59.70	0.74	0.85
3	A'	3064	2932	15.58	151.86	0.00	0.01
4	A'	3003	2874	68.85	135.36	0.08	0.16
5	A'	1530	1465	1.45	3.59	0.66	0.80
6	A'	1500	1436	2.49	11.94	0.75	0.86
7	A'	1458	1396	11.64	2.83	0.40	0.57
8	A'	1399	1339	2.64	0.15	0.74	0.85
9	A'	1272	1218	74.46	2.08	0.75	0.86
10	A'	1129	1080	41.38	5.19	0.63	0.78
11	A'	1048	1003	46.53	4.82	0.12	0.22
12	A'	914	875	10.42	4.65	0.32	0.48
13	A'	412	395	10.63	0.28	0.70	0.82
14	A"	3144	3009	30.03	45.61	0.75	0.86
15	A"	3032	2902	53.62	100.17	0.75	0.86
16	A"	1481	1418	5.92	7.60	0.75	0.86
17	A"	1303	1247	0.00	6.56	0.75	0.86
18	A"	1181	1130	4.06	0.98	0.75	0.86
19	A"	816	781	0.15	0.07	0.75	0.86
20	A"	279	267	76.50	2.11	0.75	0.86
21	A"	241	231	40.60	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	-0.403	0.000
C2	0.000	0.551	0.000
O3	-1.189	-0.215	0.000
H4	-1.938	0.380	0.000
H5	2.107	0.142	0.000
H6	1.133	-1.040	0.881
H7	1.133	-1.040	-0.881
H8	0.046	1.196	0.883
H9	0.046	1.196	-0.883

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5058	2.3615	3.1998	1.0881	1.0876	1.0876	2.1425	2.1425
C2	1.5058		1.4149	1.9452	2.1462	2.1424	2.1424	1.0943	1.0943
O3	2.3615	1.4149		0.9565	3.3153	2.6167	2.6167	2.0730	2.0730
H4	3.1998	1.9452	0.9565		4.0515	3.4956	3.4956	2.3192	2.3192
H5	1.0881	2.1462	3.3153	4.0515		1.7665	1.7665	2.4779	2.4779
H6	1.0876	2.1424	2.6167	3.4956	1.7665		1.7627	2.4862	3.0485
H7	1.0876	2.1424	2.6167	3.4956	1.7665	1.7627		3.0485	2.4862
H8	2.1425	1.0943	2.0730	2.3192	2.4779	2.4862	3.0485		1.7654
H9	2.1425	1.0943	2.0730	2.3192	2.4779	3.0485	2.4862	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.869	C1	C2	H8	109.966
C1	C2	H9	109.966	C2	C1	H5	110.634
C2	C1	H6	110.364	C2	C1	H7	110.364
C2	O3	H4	108.684	O3	C2	H8	110.761
O3	C2	H9	110.761	H5	C1	H6	108.572
H5	C1	H7	108.572	H6	C1	H7	108.267
H8	C2	H9	107.527

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B1B95/cc-pVTZ

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	-0.339
2	C	-0.008
3	O	-0.341
4	H	0.205
5	H	0.103
6	H	0.119
7	H	0.119
8	H	0.070
9	H	0.070

	x	y	z	Total
	0.009	1.517	0.000	1.517
CHELPG
AIM
ESP

	x	y	z
x	4.998	-0.194	0.000
y	-0.194	4.486	0.000
z	0.000	0.000	4.094

<r²>	53.664
(<r²>)^1/2	7.326

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)