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	hartrees
Energy at 0K	-154.097861
Energy at 298.15K	-154.104551
HF Energy	-154.097861
Nuclear repulsion energy	81.286972

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'	3543	3390	0.40	140.57	0.31	0.48
2	A'	3173	3035	20.95	54.58	0.75	0.86
3	A'	3092	2959	10.62	98.56	0.01	0.03
4	A'	3016	2885	55.57	100.29	0.14	0.25
5	A'	1596	1527	1.97	6.68	0.69	0.82
6	A'	1571	1503	6.55	31.34	0.75	0.86
7	A'	1475	1411	7.72	3.74	0.65	0.79
8	A'	1457	1394	11.21	2.31	0.70	0.82
9	A'	1292	1236	70.69	10.48	0.75	0.85
10	A'	1126	1078	5.92	6.46	0.46	0.63
11	A'	1024	980	59.45	2.18	0.19	0.32
12	A'	914	874	9.28	6.96	0.35	0.52
13	A'	396	379	15.27	0.29	0.74	0.85
14	A"	3177	3040	23.62	42.41	0.75	0.86
15	A"	3045	2914	69.11	85.56	0.75	0.86
16	A"	1548	1481	6.89	21.18	0.75	0.86
17	A"	1331	1273	1.83	15.38	0.75	0.86
18	A"	1187	1136	4.23	7.26	0.75	0.86
19	A"	863	826	0.45	0.05	0.75	0.86
20	A"	315	301	133.92	8.43	0.75	0.86
21	A"	243	232	19.16	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.388	0.000
C2	0.000	0.580	0.000
O3	-1.189	-0.255	0.000
H4	-1.980	0.338	0.000
H5	2.123	0.149	0.000
H6	1.115	-1.024	0.885
H7	1.115	-1.024	-0.885
H8	0.051	1.225	0.888
H9	0.051	1.225	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5203	2.3646	3.2352	1.0918	1.0910	1.0910	2.1558	2.1558
C2	1.5203		1.4524	1.9951	2.1664	2.1443	2.1443	1.0984	1.0984
O3	2.3646	1.4524		0.9891	3.3361	2.5846	2.5846	2.1247	2.1247
H4	3.2352	1.9951	0.9891		4.1078	3.4955	3.4955	2.3877	2.3877
H5	1.0918	2.1664	3.3361	4.1078		1.7816	1.7816	2.4980	2.4980
H6	1.0910	2.1443	2.5846	3.4955	1.7816		1.7696	2.4879	3.0547
H7	1.0910	2.1443	2.5846	3.4955	1.7816	1.7696		3.0547	2.4879
H8	2.1558	1.0984	2.1247	2.3877	2.4980	2.4879	3.0547		1.7752
H9	2.1558	1.0984	2.1247	2.3877	2.4980	3.0547	2.4879	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.370	C1	C2	H8	109.765
C1	C2	H9	109.765	C2	C1	H5	111.005
C2	C1	H6	109.298	C2	C1	H7	109.298
C2	O3	H4	108.098	O3	C2	H8	112.055
O3	C2	H9	112.055	H5	C1	H6	109.407
H5	C1	H7	109.407	H6	C1	H7	108.380
H8	C2	H9	107.814

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B1B95/3-21G

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	-0.614
2	C	-0.186
3	O	-0.569
4	H	0.346
5	H	0.198
6	H	0.225
7	H	0.225
8	H	0.188
9	H	0.188

	x	y	z	Total
	-0.087	1.726	0.000	1.728
CHELPG
AIM
ESP

	x	y	z
x	4.193	-0.120	0.000
y	-0.120	3.538	0.000
z	0.000	0.000	3.173

<r²>	54.027
(<r²>)^1/2	7.350

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)