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	hartrees
Energy at 0K	-155.087963
Energy at 298.15K	-155.094618
HF Energy	-155.087963
Nuclear repulsion energy	81.677406

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'	3802	3802	15.57	110.97	0.31	0.47
2	A'	3106	3106	37.87	66.55	0.75	0.86
3	A'	3034	3034	19.28	142.44	0.01	0.01
4	A'	2967	2967	78.28	129.80	0.11	0.19
5	A'	1539	1539	1.03	3.03	0.66	0.80
6	A'	1515	1515	2.66	19.32	0.75	0.86
7	A'	1460	1460	11.80	4.01	0.46	0.63
8	A'	1409	1409	1.27	0.36	0.75	0.86
9	A'	1277	1277	72.92	4.05	0.75	0.86
10	A'	1103	1103	20.63	5.85	0.58	0.73
11	A'	1034	1034	62.42	3.87	0.17	0.29
12	A'	901	901	14.04	5.36	0.36	0.53
13	A'	406	406	11.20	0.33	0.69	0.81
14	A"	3111	3111	42.01	51.65	0.75	0.86
15	A"	2993	2993	71.18	109.41	0.75	0.86
16	A"	1494	1494	5.64	10.84	0.75	0.86
17	A"	1300	1300	0.05	9.69	0.75	0.86
18	A"	1179	1179	4.07	1.94	0.75	0.86
19	A"	818	818	0.00	0.08	0.75	0.86
20	A"	287	287	85.56	3.07	0.75	0.86
21	A"	251	251	37.46	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.405	0.000
C2	0.000	0.560	0.000
O3	-1.196	-0.223	0.000
H4	-1.944	0.385	0.000
H5	2.120	0.141	0.000
H6	1.135	-1.044	0.886
H7	1.135	-1.044	-0.886
H8	0.044	1.206	0.889
H9	0.044	1.206	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.3748	3.2141	1.0940	1.0930	1.0930	2.1581	2.1581
C2	1.5179		1.4295	1.9516	2.1613	2.1554	2.1554	1.1002	1.1002
O3	2.3748	1.4295		0.9638	3.3361	2.6256	2.6256	2.0909	2.0909
H4	3.2141	1.9516	0.9638		4.0713	3.5082	3.5082	2.3275	2.3275
H5	1.0940	2.1613	3.3361	4.0713		1.7769	1.7769	2.4972	2.4972
H6	1.0930	2.1554	2.6256	3.5082	1.7769		1.7722	2.5005	3.0667
H7	1.0930	2.1554	2.6256	3.5082	1.7769	1.7722		3.0667	2.5005
H8	2.1581	1.1002	2.0909	2.3275	2.4972	2.5005	3.0667		1.7785
H9	2.1581	1.1002	2.0909	2.3275	2.4972	3.0667	2.5005	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.325	C1	C2	H8	110.015
C1	C2	H9	110.015	C2	C1	H5	110.635
C2	C1	H6	110.227	C2	C1	H7	110.227
C2	O3	H4	107.669	O3	C2	H8	110.822
O3	C2	H9	110.822	H5	C1	H6	108.680
H5	C1	H7	108.680	H6	C1	H7	108.332
H8	C2	H9	107.853

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/6-311G**

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	-0.316
2	C	-0.025
3	O	-0.414
4	H	0.239
5	H	0.102
6	H	0.117
7	H	0.117
8	H	0.090
9	H	0.090

	x	y	z	Total
	-0.007	1.599	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	4.765	-0.194	0.000
y	-0.194	4.238	0.000
z	0.000	0.000	3.845

<r²>	54.180
(<r²>)^1/2	7.361

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)