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	hartrees
Energy at 0K	-155.065012
Energy at 298.15K	-155.071644
HF Energy	-155.065012
Nuclear repulsion energy	82.075002

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	3891	32.56	104.49	0.21	0.35
2	A'	3135	3135	23.61	54.25	0.74	0.85
3	A'	3059	3059	14.53	177.56	0.00	0.00
4	A'	3003	3003	65.58	145.26	0.06	0.12
5	A'	1526	1526	1.91	2.52	0.69	0.81
6	A'	1499	1499	2.80	6.54	0.75	0.86
7	A'	1454	1454	11.97	1.17	0.49	0.65
8	A'	1399	1399	2.50	0.07	0.41	0.58
9	A'	1273	1273	68.64	0.78	0.72	0.84
10	A'	1122	1122	42.84	5.38	0.50	0.67
11	A'	1047	1047	48.84	5.23	0.12	0.21
12	A'	911	911	10.98	5.06	0.19	0.32
13	A'	418	418	11.03	0.33	0.60	0.75
14	A"	3137	3137	27.05	39.62	0.75	0.86
15	A"	3032	3032	43.76	95.53	0.75	0.86
16	A"	1481	1481	6.54	4.44	0.75	0.86
17	A"	1304	1304	0.00	3.53	0.75	0.86
18	A"	1181	1181	3.37	0.43	0.75	0.86
19	A"	818	818	0.32	0.14	0.75	0.86
20	A"	279	279	76.76	1.07	0.75	0.86
21	A"	236	236	39.19	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.402	0.000
C2	0.000	0.550	0.000
O3	-1.194	-0.217	0.000
H4	-1.944	0.378	0.000
H5	2.110	0.150	0.000
H6	1.143	-1.039	0.883
H7	1.143	-1.039	-0.883
H8	0.040	1.196	0.885
H9	0.040	1.196	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5081	2.3707	3.2098	1.0900	1.0896	1.0896	2.1471	2.1471
C2	1.5081		1.4188	1.9516	2.1472	2.1476	2.1476	1.0959	1.0959
O3	2.3707	1.4188		0.9572	3.3236	2.6297	2.6297	2.0737	2.0737
H4	3.2098	1.9516	0.9572		4.0599	3.5093	3.5093	2.3213	2.3213
H5	1.0900	2.1472	3.3236	4.0599		1.7693	1.7693	2.4815	2.4815
H6	1.0896	2.1476	2.6297	3.5093	1.7693		1.7662	2.4922	3.0555
H7	1.0896	2.1476	2.6297	3.5093	1.7693	1.7662		3.0555	2.4922
H8	2.1471	1.0959	2.0737	2.3213	2.4815	2.4922	3.0555		1.7693
H9	2.1471	1.0959	2.0737	2.3213	2.4815	3.0555	2.4922	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.145	C1	C2	H8	110.079
C1	C2	H9	110.079	C2	C1	H5	110.435
C2	C1	H6	110.495	C2	C1	H7	110.495
C2	O3	H4	108.890	O3	C2	H8	110.443
O3	C2	H9	110.443	H5	C1	H6	108.534
H5	C1	H7	108.534	H6	C1	H7	108.280
H8	C2	H9	107.658

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/daug-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	-0.919
2	C	0.269
3	O	-0.872
4	H	0.172
5	H	0.181
6	H	0.252
7	H	0.252
8	H	0.332
9	H	0.332

	x	y	z	Total
	0.115	1.550	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.435	-0.138	0.000
y	-0.138	4.889	0.000
z	0.000	0.000	4.526

<r²>	54.017
(<r²>)^1/2	7.350

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)