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	hartrees
Energy at 0K	-155.035537
Energy at 298.15K	-155.042098
HF Energy	-155.035537
Nuclear repulsion energy	81.073997

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'	3676	3665	12.78	123.33	0.28	0.43
2	A'	3023	3014	31.29	64.31	0.75	0.86
3	A'	2964	2955	17.75	154.76	0.00	0.01
4	A'	2893	2884	72.86	145.41	0.08	0.16
5	A'	1491	1487	0.79	3.11	0.61	0.76
6	A'	1467	1462	2.87	14.83	0.75	0.85
7	A'	1409	1405	10.60	3.02	0.52	0.69
8	A'	1371	1367	1.83	0.27	0.59	0.74
9	A'	1239	1235	61.53	2.92	0.72	0.84
10	A'	1059	1055	9.93	5.81	0.45	0.62
11	A'	984	981	70.42	4.37	0.18	0.30
12	A'	860	858	17.94	4.88	0.35	0.51
13	A'	405	404	10.22	0.34	0.73	0.84
14	A"	3028	3018	35.40	49.38	0.75	0.86
15	A"	2912	2903	59.33	110.50	0.75	0.86
16	A"	1449	1445	5.36	8.13	0.75	0.86
17	A"	1261	1257	0.09	7.08	0.75	0.86
18	A"	1144	1141	2.76	1.91	0.75	0.86
19	A"	804	801	0.14	0.08	0.75	0.86
20	A"	270	269	65.67	2.43	0.75	0.86
21	A"	230	230	42.26	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.399	0.000
C2	0.000	0.561	0.000
O3	-1.209	-0.231	0.000
H4	-1.967	0.377	0.000
H5	2.130	0.160	0.000
H6	1.161	-1.040	0.889
H7	1.161	-1.040	-0.889
H8	0.039	1.211	0.891
H9	0.039	1.211	-0.891

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5249	2.4007	3.2463	1.0973	1.0964	1.0964	2.1676	2.1676
C2	1.5249		1.4455	1.9753	2.1674	2.1682	2.1682	1.1034	1.1034
O3	2.4007	1.4455		0.9714	3.3623	2.6579	2.6579	2.1047	2.1047
H4	3.2463	1.9753	0.9714		4.1026	3.5473	3.5473	2.3472	2.3472
H5	1.0973	2.1674	3.3623	4.1026		1.7801	1.7801	2.5044	2.5044
H6	1.0964	2.1682	2.6579	3.5473	1.7801		1.7774	2.5154	3.0812
H7	1.0964	2.1682	2.6579	3.5473	1.7801	1.7774		3.0812	2.5154
H8	2.1676	1.1034	2.1047	2.3472	2.5044	2.5154	3.0812		1.7814
H9	2.1676	1.1034	2.1047	2.3472	2.5044	3.0812	2.5154	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.815	C1	C2	H8	110.085
C1	C2	H9	110.085	C2	C1	H5	110.432
C2	C1	H6	110.546	C2	C1	H7	110.546
C2	O3	H4	108.019	O3	C2	H8	110.607
O3	C2	H9	110.607	H5	C1	H6	108.474
H5	C1	H7	108.474	H6	C1	H7	108.296
H8	C2	H9	107.654

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/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	-0.257
2	C	0.047
3	O	-0.334
4	H	0.189
5	H	0.078
6	H	0.092
7	H	0.092
8	H	0.046
9	H	0.046

	x	y	z	Total
	0.026	1.490	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	5.354	-0.211	0.000
y	-0.211	4.727	0.000
z	0.000	0.000	4.288

<r²>	55.199
(<r²>)^1/2	7.430

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)