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	hartrees
Energy at 0K	-193.193174
Energy at 298.15K	-193.199388
HF Energy	-193.193174
Nuclear repulsion energy	116.447095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3654	16.58
2	A	3216	3100	17.45
3	A	3150	3035	7.68
4	A	3130	3017	13.05
5	A	3010	2901	49.52
6	A	2969	2862	58.12
7	A	1711	1649	2.07
8	A	1517	1461	1.41
9	A	1477	1423	14.01
10	A	1424	1372	5.37
11	A	1322	1274	0.40
12	A	1277	1231	20.87
13	A	1228	1184	49.65
14	A	1164	1122	12.48
15	A	1041	1003	6.26
16	A	1033	995	108.91
17	A	963	928	43.21
18	A	957	923	11.01
19	A	916	883	1.77
20	A	659	635	5.92
21	A	437	421	3.85
22	A	327	315	10.69
23	A	255	245	124.65
24	A	117	113	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.453	0.294
C2	-0.671	-0.358	0.264
C3	-1.829	0.076	-0.225
O4	1.623	-0.300	-0.349
H5	0.423	1.416	-0.207
H6	0.859	0.653	1.341
H7	-0.590	-1.356	0.687
H8	-2.723	-0.537	-0.201
H9	-1.926	1.064	-0.665
H10	2.465	0.132	-0.158

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4950	2.4973	1.4352	1.0979	1.1001	2.1921	3.4877	2.7564	1.9602
C2	1.4950		1.3293	2.3759	2.1364	2.1271	1.0872	2.1111	2.1116	3.2022
C3	2.4973	1.3293		3.4748	2.6201	3.1641	2.1015	1.0842	1.0862	4.2947
O4	1.4352	2.3759	3.4748		2.0990	2.0852	2.6627	4.3550	3.8156	0.9654
H5	1.0979	2.1364	2.6201	2.0990		1.7797	3.0835	3.7024	2.4185	2.4126
H6	1.1001	2.1271	3.1641	2.0852	1.7797		2.5623	4.0775	3.4568	2.2569
H7	2.1921	1.0872	2.1015	2.6627	3.0835	2.5623		2.4508	3.0772	3.5019
H8	3.4877	2.1111	1.0842	4.3550	3.7024	4.0775	2.4508		1.8479	5.2308
H9	2.7564	2.1116	1.0862	3.8156	2.4185	3.4568	3.0772	1.8479		4.5173
H10	1.9602	3.2022	4.2947	0.9654	2.4126	2.2569	3.5019	5.2308	4.5173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.209	C1	C2	H7	115.282
C1	O4	H10	107.876	C2	C1	O4	108.335
C2	C1	H5	110.013	C2	C1	H6	109.157
C2	C3	H8	121.687	C2	C3	H9	121.582
C3	C2	H7	120.506	O4	C1	H5	111.219
O4	C1	H6	109.966	H5	C1	H6	108.132
H8	C3	H9	116.730

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

using model chemistry: TPSSh/TZVP

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	-0.107
2	C	-0.054
3	C	-0.250
4	O	-0.378
5	H	0.093
6	H	0.095
7	H	0.119
8	H	0.110
9	H	0.109
10	H	0.263

	x	y	z	Total
	0.360	1.360	1.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	8.134	-0.223	0.754
y	-0.223	5.387	-0.341
z	0.754	-0.341	4.770

<r²>	92.986
(<r²>)^1/2	9.643

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

using model chemistry: TPSSh/TZVP

States and conformations

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