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	hartrees
Energy at 0K	-193.035059
Energy at 298.15K	-193.041354
HF Energy	-193.035059
Nuclear repulsion energy	116.964916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3728	35.00
2	A	3263	3108	10.51
3	A	3184	3033	3.79
4	A	3170	3019	8.06
5	A	3047	2902	48.40
6	A	3010	2866	48.84
7	A	1765	1681	1.31
8	A	1516	1444	2.15
9	A	1483	1412	15.10
10	A	1431	1363	6.13
11	A	1312	1250	1.82
12	A	1281	1220	25.43
13	A	1250	1190	57.23
14	A	1164	1108	16.77
15	A	1133	1079	77.50
16	A	1051	1001	7.83
17	A	989	942	37.67
18	A	975	928	5.87
19	A	929	885	1.66
20	A	667	635	4.12
21	A	456	435	3.89
22	A	338	322	8.66
23	A	264	251	114.69
24	A	126	120	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.455	0.267
C2	-0.665	-0.365	0.234
C3	-1.835	0.076	-0.202
O4	1.627	-0.304	-0.312
H5	0.421	1.402	-0.269
H6	0.824	0.706	1.313
H7	-0.558	-1.377	0.618
H8	-2.724	-0.543	-0.180
H9	-1.948	1.080	-0.600
H10	2.451	0.170	-0.183

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4969	2.4951	1.4127	1.0998	1.1014	2.1888	3.4864	2.7498	1.9393
C2	1.4969		1.3237	2.3576	2.1344	2.1277	1.0874	2.1076	2.1042	3.1893
C3	2.4951	1.3237		3.4848	2.6180	3.1239	2.1004	1.0836	1.0859	4.2869
O4	1.4127	2.3576	3.4848		2.0894	2.0749	2.6062	4.3602	3.8446	0.9591
H5	1.0998	2.1344	2.6180	2.0894		1.7744	3.0769	3.6993	2.4138	2.3752
H6	1.1014	2.1277	3.1239	2.0749	1.7744		2.5943	4.0465	3.3878	2.2744
H7	2.1888	1.0874	2.1004	2.6062	3.0769	2.5943		2.4542	3.0739	3.4773
H8	3.4864	2.1076	1.0836	4.3602	3.6993	4.0465	2.4542		1.8474	5.2241
H9	2.7498	2.1042	1.0859	3.8446	2.4138	3.3878	3.0739	1.8474		4.5110
H10	1.9393	3.1893	4.2869	0.9591	2.3752	2.2744	3.4773	5.2241	4.5110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.288	C1	C2	H7	114.838
C1	O4	H10	108.176	C2	C1	O4	108.211
C2	C1	H5	109.617	C2	C1	H6	108.999
C2	C3	H8	121.888	C2	C3	H9	121.360
C3	C2	H7	120.866	O4	C1	H5	111.923
O4	C1	H6	110.624	H5	C1	H6	107.433
H8	C3	H9	116.751

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.090
2	C	0.002
3	C	-0.335
4	O	-0.482
5	H	0.103
6	H	0.109
7	H	0.124
8	H	0.132
9	H	0.122
10	H	0.316

	x	y	z	Total
	0.421	1.244	0.750	1.513
CHELPG
AIM
ESP

	x	y	z
x	7.378	-0.107	0.721
y	-0.107	4.991	-0.438
z	0.721	-0.438	3.963

<r²>	92.314
(<r²>)^1/2	9.608

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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