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	hartrees
Energy at 0K	-193.068885
Energy at 298.15K	-193.075118
HF Energy	-193.068885
Nuclear repulsion energy	116.789720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3710	19.71
2	A	3271	3112	14.73
3	A	3198	3043	6.53
4	A	3178	3024	10.77
5	A	3036	2889	56.86
6	A	2990	2845	61.03
7	A	1757	1671	1.38
8	A	1527	1453	2.15
9	A	1488	1416	15.27
10	A	1435	1366	5.41
11	A	1320	1256	1.45
12	A	1286	1224	28.43
13	A	1249	1188	56.14
14	A	1170	1113	15.83
15	A	1112	1058	90.33
16	A	1042	992	14.31
17	A	978	931	9.60
18	A	958	912	39.20
19	A	929	884	2.37
20	A	656	624	4.86
21	A	452	430	4.06
22	A	327	311	9.19
23	A	259	246	129.42
24	A	117	111	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.453	0.268
C2	-0.665	-0.364	0.236
C3	-1.839	0.076	-0.204
O4	1.631	-0.302	-0.318
H5	0.422	1.406	-0.256
H6	0.823	0.696	1.317
H7	-0.565	-1.375	0.624
H8	-2.727	-0.545	-0.175
H9	-1.956	1.078	-0.608
H10	2.456	0.167	-0.162

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4944	2.4996	1.4155	1.1002	1.1026	2.1896	3.4890	2.7609	1.9392
C2	1.4944		1.3289	2.3623	2.1342	2.1232	1.0878	2.1109	2.1113	3.1899
C3	2.4996	1.3289		3.4925	2.6237	3.1283	2.1009	1.0843	1.0863	4.2957
O4	1.4155	2.3623	3.4925		2.0928	2.0788	2.6200	4.3677	3.8541	0.9609
H5	1.1002	2.1342	2.6237	2.0928		1.7721	3.0795	3.7057	2.4264	2.3828
H6	1.1026	2.1232	3.1283	2.0788	1.7721		2.5884	4.0465	3.4024	2.2657
H7	2.1896	1.0878	2.1009	2.6200	3.0795	2.5884		2.4498	3.0770	3.4817
H8	3.4890	2.1109	1.0843	4.3677	3.7057	4.0465	2.4498		1.8481	5.2316
H9	2.7609	2.1113	1.0863	3.8541	2.4264	3.4024	3.0770	1.8481		4.5266
H10	1.9392	3.1899	4.2957	0.9609	2.3828	2.2657	3.4817	5.2316	4.5266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.481	C1	C2	H7	115.074
C1	O4	H10	107.844	C2	C1	O4	108.518
C2	C1	H5	109.751	C2	C1	H6	108.749
C2	C3	H8	121.697	C2	C3	H9	121.568
C3	C2	H7	120.435	O4	C1	H5	111.975
O4	C1	H6	110.677	H5	C1	H6	107.122
H8	C3	H9	116.735

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

using model chemistry: mPW1PW91/6-31G**

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	-0.038
2	C	-0.058
3	C	-0.298
4	O	-0.549
5	H	0.113
6	H	0.118
7	H	0.135
8	H	0.132
9	H	0.124
10	H	0.321

	x	y	z	Total
	0.429	1.332	0.873	1.649
CHELPG
AIM
ESP

	x	y	z
x	7.304	-0.121	0.806
y	-0.121	4.764	-0.486
z	0.806	-0.486	3.580

<r²>	92.496
(<r²>)^1/2	9.618

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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