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	hartrees
Energy at 0K	-155.026553
Energy at 298.15K	-155.033191
HF Energy	-155.026553
Nuclear repulsion energy	82.256618

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'	3901	3901	31.05	103.95	0.25	0.40
2	A'	3146	3146	25.03	57.92	0.74	0.85
3	A'	3067	3067	15.18	157.49	0.00	0.01
4	A'	3009	3009	67.28	138.40	0.08	0.15
5	A'	1529	1529	1.63	3.54	0.67	0.80
6	A'	1500	1500	2.55	11.09	0.75	0.86
7	A'	1456	1456	11.86	2.90	0.41	0.58
8	A'	1399	1399	2.32	0.09	0.73	0.84
9	A'	1270	1270	72.73	1.94	0.73	0.85
10	A'	1126	1126	43.17	5.39	0.61	0.76
11	A'	1048	1048	46.87	4.89	0.13	0.22
12	A'	913	913	11.07	4.74	0.31	0.48
13	A'	413	413	10.92	0.30	0.70	0.82
14	A"	3148	3148	28.62	43.29	0.75	0.86
15	A"	3039	3039	51.00	99.33	0.75	0.86
16	A"	1481	1481	5.97	7.60	0.75	0.86
17	A"	1303	1303	0.01	7.63	0.75	0.86
18	A"	1181	1181	3.86	0.84	0.75	0.86
19	A"	816	816	0.14	0.10	0.75	0.86
20	A"	279	279	73.50	1.82	0.75	0.86
21	A"	241	241	46.11	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.402	0.000
C2	0.000	0.551	0.000
O3	-1.190	-0.216	0.000
H4	-1.940	0.375	0.000
H5	2.106	0.145	0.000
H6	1.135	-1.038	0.881
H7	1.135	-1.038	-0.881
H8	0.042	1.196	0.883
H9	0.042	1.196	-0.883

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5053	2.3625	3.2014	1.0880	1.0876	1.0876	2.1430	2.1430
C2	1.5053		1.4154	1.9479	2.1448	2.1426	2.1426	1.0942	1.0942
O3	2.3625	1.4154		0.9558	3.3155	2.6187	2.6187	2.0715	2.0715
H4	3.2014	1.9479	0.9558		4.0527	3.4976	3.4976	2.3200	2.3200
H5	1.0880	2.1448	3.3155	4.0527		1.7663	1.7663	2.4782	2.4782
H6	1.0876	2.1426	2.6187	3.4976	1.7663		1.7629	2.4868	3.0491
H7	1.0876	2.1426	2.6187	3.4976	1.7663	1.7629		3.0491	2.4868
H8	2.1430	1.0942	2.0715	2.3200	2.4782	2.4868	3.0491		1.7659
H9	2.1430	1.0942	2.0715	2.3200	2.4782	3.0491	2.4868	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.928	C1	C2	H8	110.051
C1	C2	H9	110.051	C2	C1	H5	110.561
C2	C1	H6	110.410	C2	C1	H7	110.410
C2	O3	H4	108.921	O3	C2	H8	110.610
O3	C2	H9	110.610	H5	C1	H6	108.557
H5	C1	H7	108.557	H6	C1	H7	108.280
H8	C2	H9	107.599

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B1B95/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	-0.266
2	C	-0.014
3	O	-0.342
4	H	0.186
5	H	0.080
6	H	0.098
7	H	0.098
8	H	0.080
9	H	0.080

	x	y	z
x	5.080	-0.166	0.000
y	-0.166	4.569	0.000
z	0.000	0.000	4.216

<r²>	53.728
(<r²>)^1/2	7.330

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)