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	hartrees
Energy at 0K	-154.924055
Energy at 298.15K	-154.930701
HF Energy	-154.924055
Nuclear repulsion energy	82.113361

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'	3900	3900	31.18	103.07	0.25	0.40
2	A'	3135	3135	23.37	56.89	0.74	0.85
3	A'	3055	3055	14.38	156.52	0.00	0.01
4	A'	2996	2996	66.90	138.72	0.08	0.15
5	A'	1522	1522	1.77	3.48	0.66	0.79
6	A'	1494	1494	2.72	10.73	0.75	0.86
7	A'	1455	1455	11.24	2.98	0.43	0.60
8	A'	1395	1395	3.31	0.09	0.73	0.84
9	A'	1273	1273	73.46	1.83	0.74	0.85
10	A'	1128	1128	44.29	5.29	0.61	0.76
11	A'	1049	1049	45.05	4.84	0.12	0.22
12	A'	913	913	10.46	4.45	0.31	0.48
13	A'	418	418	11.10	0.30	0.69	0.82
14	A"	3137	3137	26.97	42.98	0.75	0.86
15	A"	3025	3025	50.34	98.46	0.75	0.86
16	A"	1475	1475	6.48	7.39	0.75	0.86
17	A"	1300	1300	0.02	7.48	0.75	0.86
18	A"	1179	1179	3.89	0.83	0.75	0.86
19	A"	816	816	0.23	0.10	0.75	0.86
20	A"	280	280	71.78	1.77	0.75	0.86
21	A"	242	242	47.90	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.404	0.000
C2	0.000	0.550	0.000
O3	-1.192	-0.214	0.000
H4	-1.940	0.383	0.000
H5	2.111	0.145	0.000
H6	1.137	-1.043	0.884
H7	1.137	-1.043	-0.884
H8	0.045	1.198	0.886
H9	0.045	1.198	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5074	2.3666	3.2054	1.0915	1.0912	1.0912	2.1468	2.1468
C2	1.5074		1.4162	1.9476	2.1491	2.1477	2.1477	1.0980	1.0980
O3	2.3666	1.4162		0.9574	3.3220	2.6257	2.6257	2.0754	2.0754
H4	3.2054	1.9476	0.9574		4.0579	3.5052	3.5052	2.3214	2.3214
H5	1.0915	2.1491	3.3220	4.0579		1.7717	1.7717	2.4820	2.4820
H6	1.0912	2.1477	2.6257	3.5052	1.7717		1.7684	2.4926	3.0570
H7	1.0912	2.1477	2.6257	3.5052	1.7717	1.7684		3.0570	2.4926
H8	2.1468	1.0980	2.0754	2.3214	2.4820	2.4926	3.0570		1.7713
H9	2.1468	1.0980	2.0754	2.3214	2.4820	3.0570	2.4926	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.054	C1	C2	H8	109.982
C1	C2	H9	109.982	C2	C1	H5	110.544
C2	C1	H6	110.461	C2	C1	H7	110.461
C2	O3	H4	108.739	O3	C2	H8	110.645
O3	C2	H9	110.645	H5	C1	H6	108.525
H5	C1	H7	108.525	H6	C1	H7	108.254
H8	C2	H9	107.539

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.232
2	C	0.005
3	O	-0.341
4	H	0.191
5	H	0.071
6	H	0.087
7	H	0.087
8	H	0.066
9	H	0.066

	x	y	z	Total
	0.029	1.534	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	5.100	-0.168	0.000
y	-0.168	4.593	0.000
z	0.000	0.000	4.239

<r²>	53.900
(<r²>)^1/2	7.342

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)