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	hartrees
Energy at 0K	-190.619763
Energy at 298.15K	-190.625753
HF Energy	-190.619763
Nuclear repulsion energy	114.061620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3285	46.15
2	A	3542	3161	0.08
3	A	3444	3074	2.50
4	A	3391	3026	14.67
5	A	3318	2961	15.39
6	A	3213	2867	13.45
7	A	1852	1653	0.18
8	A	1668	1488	0.60
9	A	1608	1435	9.22
10	A	1560	1392	3.26
11	A	1404	1253	1.24
12	A	1368	1221	30.63
13	A	1298	1159	5.78
14	A	1198	1069	2.21
15	A	1136	1013	6.36
16	A	1104	986	9.66
17	A	1014	905	2.63
18	A	1002	894	17.40
19	A	961	858	3.09
20	A	672	600	2.03
21	A	439	392	1.51
22	A	325	290	7.73
23	A	309	276	63.82
24	A	86	77	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.601	0.467	0.298
C2	-0.699	-0.355	0.281
C3	-1.852	0.076	-0.239
O4	1.659	-0.342	-0.342
H5	0.434	1.435	-0.229
H6	0.866	0.709	1.358
H7	-0.629	-1.353	0.738
H8	-2.761	-0.538	-0.221
H9	-1.946	1.066	-0.703
H10	2.470	0.285	-0.246

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5384	2.5421	1.4773	1.1150	1.1184	2.2404	3.5475	2.8010	1.9548
C2	1.5384		1.3361	2.4388	2.1790	2.1775	1.1004	2.1299	2.1302	3.2755
C3	2.5421	1.3361		3.5373	2.6601	3.2159	2.1198	1.0966	1.0971	4.3274
O4	1.4773	2.4388	3.5373		2.1609	2.1493	2.7239	4.4256	3.8860	1.0294
H5	1.1150	2.1790	2.6601	2.1609		1.7983	3.1368	3.7552	2.4541	2.3386
H6	1.1184	2.1775	3.2159	2.1493	1.7983		2.6212	4.1479	3.5042	2.3067
H7	2.2404	1.1004	2.1198	2.7239	3.1368	2.6212		2.4760	3.1080	3.6399
H8	3.5475	2.1299	1.0966	4.4256	3.7552	4.1479	2.4760		1.8625	5.2952
H9	2.8010	2.1302	1.0971	3.8860	2.4541	3.5042	3.1080	1.8625		4.5072
H10	1.9548	3.2755	4.3274	1.0294	2.3386	2.3067	3.6399	5.2952	4.5072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.188	C1	C2	H7	115.200
C1	O4	H10	100.974	C2	C1	O4	107.914
C2	C1	H5	109.367	C2	C1	H6	109.057
C2	C3	H8	121.898	C2	C3	H9	121.890
C3	C2	H7	120.612	O4	C1	H5	112.179
O4	C1	H6	111.035	H5	C1	H6	107.249
H8	C3	H9	116.211

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: B3LYP/STO-3G

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	-0.056
2	C	-0.072
3	C	-0.160
4	O	-0.238
5	H	0.066
6	H	0.067
7	H	0.080
8	H	0.078
9	H	0.074
10	H	0.163

	x	y	z	Total
	0.270	1.206	0.595	1.372
CHELPG
AIM
ESP

	x	y	z
x	4.739	-0.011	0.560
y	-0.011	2.544	-0.389
z	0.560	-0.389	1.760

<r²>	94.706
(<r²>)^1/2	9.732

All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)