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	hartrees
Energy at 0K	-192.887345
Energy at 298.15K	-192.893592
HF Energy	-192.702112
Nuclear repulsion energy	116.442299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3582	13.12
2	A	3276	3110	17.39
3	A	3207	3044	6.69
4	A	3190	3028	11.84
5	A	3055	2900	58.40
6	A	3014	2861	61.17
7	A	1742	1653	0.66
8	A	1564	1484	1.41
9	A	1510	1433	15.09
10	A	1458	1384	6.89
11	A	1336	1268	0.65
12	A	1298	1232	34.36
13	A	1262	1198	50.15
14	A	1184	1124	16.43
15	A	1084	1029	80.68
16	A	1041	988	17.96
17	A	990	940	7.40
18	A	952	904	36.27
19	A	936	888	2.87
20	A	659	625	4.27
21	A	451	428	4.08
22	A	334	317	10.23
23	A	270	256	130.89
24	A	116	110	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.457	0.282
C2	-0.667	-0.361	0.254
C3	-1.836	0.076	-0.216
O4	1.626	-0.308	-0.330
H5	0.425	1.411	-0.239
H6	0.849	0.691	1.326
H7	-0.576	-1.364	0.663
H8	-2.727	-0.542	-0.193
H9	-1.944	1.070	-0.641
H10	2.458	0.168	-0.194

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4973	2.5034	1.4278	1.0994	1.1012	2.1942	3.4942	2.7630	1.9522
C2	1.4973		1.3339	2.3664	2.1383	2.1337	1.0874	2.1163	2.1160	3.2010
C3	2.5034	1.3339		3.4851	2.6255	3.1568	2.1059	1.0844	1.0861	4.2955
O4	1.4278	2.3664	3.4851		2.0986	2.0848	2.6368	4.3618	3.8387	0.9686
H5	1.0994	2.1383	2.6255	2.0986		1.7744	3.0848	3.7078	2.4262	2.3835
H6	1.1012	2.1337	3.1568	2.0848	1.7744		2.5873	4.0761	3.4365	2.2751
H7	2.1942	1.0874	2.1059	2.6368	3.0848	2.5873		2.4572	3.0813	3.5061
H8	3.4942	2.1163	1.0844	4.3618	3.7078	4.0761	2.4572		1.8468	5.2341
H9	2.7630	2.1160	1.0861	3.8387	2.4262	3.4365	3.0813	1.8468		4.5155
H10	1.9522	3.2010	4.2955	0.9686	2.3835	2.2751	3.5061	5.2341	4.5155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.211	C1	C2	H7	115.274
C1	O4	H10	107.558	C2	C1	O4	107.977
C2	C1	H5	109.927	C2	C1	H6	109.457
C2	C3	H8	121.781	C2	C3	H9	121.610
C3	C2	H7	120.510	O4	C1	H5	111.620
O4	C1	H6	110.377	H5	C1	H6	107.474
H8	C3	H9	116.609

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

using model chemistry: B2PLYP/6-31G*

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	-0.080
2	C	-0.062
3	C	-0.348
4	O	-0.637
5	H	0.134
6	H	0.135
7	H	0.155
8	H	0.154
9	H	0.147
10	H	0.402

	x	y	z	Total
	0.365	1.377	0.875	1.672
CHELPG
AIM
ESP

	x	y	z
x	7.122	-0.095	0.809
y	-0.095	4.653	-0.509
z	0.809	-0.509	3.522

<r²>	92.847
(<r²>)^1/2	9.636

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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