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	hartrees
Energy at 0K	-155.104078
Energy at 298.15K	-155.110732
HF Energy	-155.104078
Nuclear repulsion energy	81.676319

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'	3819	3687	22.64	114.31	0.28	0.43
2	A'	3105	2998	29.99	61.74	0.75	0.86
3	A'	3039	2934	16.08	153.17	0.01	0.01
4	A'	2978	2875	70.23	138.70	0.10	0.17
5	A'	1531	1478	1.96	4.06	0.66	0.80
6	A'	1503	1451	3.14	16.73	0.75	0.86
7	A'	1454	1404	13.66	4.20	0.55	0.71
8	A'	1411	1362	1.84	0.22	0.70	0.82
9	A'	1266	1223	70.83	3.72	0.73	0.84
10	A'	1100	1062	19.22	6.61	0.55	0.71
11	A'	1031	995	70.20	4.08	0.20	0.33
12	A'	898	867	14.46	5.70	0.38	0.55
13	A'	419	404	12.25	0.42	0.66	0.80
14	A"	3110	3003	33.12	47.23	0.75	0.86
15	A"	3002	2898	57.89	105.98	0.75	0.86
16	A"	1484	1433	6.02	10.52	0.75	0.86
17	A"	1302	1257	0.14	12.10	0.75	0.86
18	A"	1181	1140	3.84	1.46	0.75	0.86
19	A"	826	797	0.04	0.12	0.75	0.86
20	A"	284	274	72.36	2.25	0.75	0.86
21	A"	244	235	64.13	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.401	0.000
C2	0.000	0.554	0.000
O3	-1.200	-0.222	0.000
H4	-1.956	0.375	0.000
H5	2.117	0.154	0.000
H6	1.151	-1.039	0.885
H7	1.151	-1.039	-0.885
H8	0.041	1.201	0.886
H9	0.041	1.201	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5151	2.3834	3.2268	1.0921	1.0913	1.0913	2.1537	2.1537
C2	1.5151		1.4296	1.9642	2.1549	2.1558	2.1558	1.0979	1.0979
O3	2.3834	1.4296		0.9628	3.3390	2.6421	2.6421	2.0862	2.0862
H4	3.2268	1.9642	0.9628		4.0793	3.5265	3.5265	2.3362	2.3362
H5	1.0921	2.1549	3.3390	4.0793		1.7717	1.7717	2.4883	2.4883
H6	1.0913	2.1558	2.6421	3.5265	1.7717		1.7691	2.5001	3.0637
H7	1.0913	2.1558	2.6421	3.5265	1.7717	1.7691		3.0637	2.5001
H8	2.1537	1.0979	2.0862	2.3362	2.4883	2.5001	3.0637		1.7725
H9	2.1537	1.0979	2.0862	2.3362	2.4883	3.0637	2.5001	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.038	C1	C2	H8	109.996
C1	C2	H9	109.996	C2	C1	H5	110.430
C2	C1	H6	110.549	C2	C1	H7	110.549
C2	O3	H4	108.811	O3	C2	H8	110.579
O3	C2	H9	110.579	H5	C1	H6	108.472
H5	C1	H7	108.472	H6	C1	H7	108.296
H8	C2	H9	107.658

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/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	-0.311
2	C	-0.083
3	O	-0.397
4	H	0.263
5	H	0.103
6	H	0.118
7	H	0.118
8	H	0.095
9	H	0.095

	x	y	z	Total
	0.079	1.706	0.000	1.708
CHELPG
AIM
ESP

	x	y	z
x	4.940	-0.138	0.000
y	-0.138	4.431	0.000
z	0.000	0.000	4.129

<r²>	54.540
(<r²>)^1/2	7.385

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)