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	hartrees
Energy at 0K	-155.009161
Energy at 298.15K	-155.015770
HF Energy	-155.009161
Nuclear repulsion energy	81.374800

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'	3747	3693	14.48	122.53	0.27	0.43
2	A'	3061	3016	33.49	64.18	0.75	0.86
3	A'	2990	2947	19.33	157.38	0.01	0.01
4	A'	2914	2872	81.75	148.95	0.09	0.16
5	A'	1500	1478	1.72	3.65	0.60	0.75
6	A'	1475	1454	3.10	18.69	0.75	0.86
7	A'	1423	1403	13.79	4.65	0.60	0.75
8	A'	1380	1360	1.41	0.28	0.58	0.73
9	A'	1249	1231	63.21	4.24	0.75	0.86
10	A'	1073	1058	14.62	6.28	0.48	0.65
11	A'	1004	990	73.41	4.13	0.21	0.34
12	A'	874	861	19.22	5.05	0.42	0.59
13	A'	412	406	12.02	0.45	0.68	0.81
14	A"	3067	3023	37.32	50.92	0.75	0.86
15	A"	2939	2897	68.37	113.96	0.75	0.86
16	A"	1457	1436	5.51	10.83	0.75	0.86
17	A"	1275	1256	0.33	12.86	0.75	0.86
18	A"	1155	1138	3.36	1.77	0.75	0.86
19	A"	811	800	0.06	0.16	0.75	0.86
20	A"	280	276	54.49	2.02	0.75	0.86
21	A"	241	237	74.71	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.400	0.000
C2	0.000	0.555	0.000
O3	-1.206	-0.225	0.000
H4	-1.955	0.385	0.000
H5	2.122	0.160	0.000
H6	1.158	-1.041	0.888
H7	1.158	-1.041	-0.888
H8	0.044	1.205	0.890
H9	0.044	1.205	-0.890

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5184	2.3932	3.2324	1.0964	1.0953	1.0953	2.1592	2.1592
C2	1.5184		1.4366	1.9625	2.1587	2.1622	2.1622	1.1034	1.1034
O3	2.3932	1.4366		0.9659	3.3510	2.6539	2.6539	2.0978	2.0978
H4	3.2324	1.9625	0.9659		4.0837	3.5372	3.5372	2.3367	2.3367
H5	1.0964	2.1587	3.3510	4.0837		1.7784	1.7784	2.4909	2.4909
H6	1.0953	2.1622	2.6539	3.5372	1.7784		1.7766	2.5069	3.0738
H7	1.0953	2.1622	2.6539	3.5372	1.7784	1.7766		3.0738	2.5069
H8	2.1592	1.1034	2.0978	2.3367	2.4909	2.5069	3.0738		1.7808
H9	2.1592	1.1034	2.0978	2.3367	2.4909	3.0738	2.5069	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.135	C1	C2	H8	109.873
C1	C2	H9	109.873	C2	C1	H5	110.249
C2	C1	H6	110.593	C2	C1	H7	110.593
C2	O3	H4	107.936	O3	C2	H8	110.681
O3	C2	H9	110.681	H5	C1	H6	108.473
H5	C1	H7	108.473	H6	C1	H7	108.390
H8	C2	H9	107.600

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/TZVP

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	-0.292
2	C	-0.082
3	O	-0.379
4	H	0.259
5	H	0.099
6	H	0.112
7	H	0.112
8	H	0.087
9	H	0.087

	x	y	z	Total
	0.069	1.650	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	5.086	-0.142	0.000
y	-0.142	4.550	0.000
z	0.000	0.000	4.224

<r²>	54.776
(<r²>)^1/2	7.401

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)