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	hartrees
Energy at 0K	-153.881369
Energy at 298.15K	-153.885521
HF Energy	-153.881369
Nuclear repulsion energy	70.367680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3660	37.82
2	A'	3240	3135	6.62
3	A'	3187	3084	4.02
4	A'	3143	3041	5.40
5	A'	1695	1640	176.82
6	A'	1450	1403	15.08
7	A'	1350	1306	9.04
8	A'	1324	1281	1.79
9	A'	1117	1080	186.52
10	A'	960	929	16.18
11	A'	491	475	12.00
12	A"	999	967	30.91
13	A"	841	814	67.57
14	A"	713	690	2.04
15	A"	458	443	90.40

Atom	x (Å)	y (Å)
C1	1.212	-0.104
C2	0.000	0.440
O3	-1.191	-0.214
H4	1.367	-1.176
H5	2.087	0.527
H6	-0.154	1.511
H7	-1.049	-1.167

	C1	C2	O3	H4	H5	H6	H7
C1		1.3286	2.4054	1.0832	1.0787	2.1154	2.4988
C2	1.3286		1.3585	2.1162	2.0893	1.0822	1.9191
O3	2.4054	1.3585		2.7319	3.3608	2.0128	0.9631
H4	1.0832	2.1162	2.7319		1.8490	3.0875	2.4156
H5	1.0787	2.0893	3.3608	1.8490		2.4483	3.5647
H6	2.1154	1.0822	2.0128	3.0875	2.4483		2.8236
H7	2.4988	1.9191	0.9631	2.4156	3.5647	2.8236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.050	C1	C2	H6	122.350
C2	C1	H4	122.345	C2	C1	H5	120.073
C2	O3	H7	110.345	O3	C2	H6	110.600
H4	C1	H5	117.582

All results from a given calculation for CH₂CHOH (ethenol)

using model chemistry: B3LYPultrafine/aug-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	-0.706
2	C	-0.219
3	O	-0.391
4	H	0.357
5	H	0.252
6	H	0.572
7	H	0.135

	x	y	z	Total
	0.540	-0.807	0.000	0.971
CHELPG
AIM
ESP

	x	y	z
x	6.228	-0.233	0.000
y	-0.233	4.721	0.000
z	0.000	0.000	3.799

<r²>	46.107
(<r²>)^1/2	6.790

All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHOH (ethenol)