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	hartrees
Energy at 0K	-192.938864
Energy at 298.15K	-192.945121
HF Energy	-192.938864
Nuclear repulsion energy	116.910465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3693	11.04
2	A	3238	3107	20.49
3	A	3172	3044	8.63
4	A	3149	3021	15.27
5	A	3023	2901	58.43
6	A	2982	2861	66.55
7	A	1743	1672	2.25
8	A	1523	1461	2.40
9	A	1488	1428	12.70
10	A	1435	1377	4.80
11	A	1318	1265	2.57
12	A	1292	1240	33.77
13	A	1256	1205	64.08
14	A	1171	1124	15.96
15	A	1098	1054	87.68
16	A	1037	995	19.05
17	A	975	935	8.17
18	A	946	908	49.43
19	A	929	891	2.59
20	A	655	629	5.93
21	A	453	435	4.67
22	A	329	316	11.46
23	A	270	259	143.27
24	A	119	114	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.455	0.268
C2	-0.663	-0.360	0.239
C3	-1.836	0.073	-0.204
O4	1.627	-0.302	-0.320
H5	0.425	1.406	-0.260
H6	0.828	0.695	1.316
H7	-0.561	-1.371	0.630
H8	-2.723	-0.551	-0.175
H9	-1.958	1.073	-0.613
H10	2.457	0.150	-0.155

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4904	2.4957	1.4159	1.0999	1.1023	2.1849	3.4854	2.7613	1.9437
C2	1.4904		1.3264	2.3580	2.1331	2.1207	1.0886	2.1095	2.1109	3.1862
C3	2.4957	1.3264		3.4853	2.6248	3.1297	2.0992	1.0851	1.0873	4.2942
O4	1.4159	2.3580	3.4853		2.0893	2.0758	2.6134	4.3595	3.8509	0.9596
H5	1.0999	2.1331	2.6248	2.0893		1.7757	3.0776	3.7075	2.4315	2.3913
H6	1.1023	2.1207	3.1297	2.0758	1.7757		2.5821	4.0478	3.4099	2.2616
H7	2.1849	1.0886	2.0992	2.6134	3.0776	2.5821		2.4482	3.0773	3.4693
H8	3.4854	2.1095	1.0851	4.3595	3.7075	4.0478	2.4482		1.8485	5.2275
H9	2.7613	2.1109	1.0873	3.8509	2.4315	3.4099	3.0773	1.8485		4.5338
H10	1.9437	3.1862	4.2942	0.9596	2.3913	2.2616	3.4693	5.2275	4.5338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.649	C1	C2	H7	114.924
C1	O4	H10	108.281	C2	C1	O4	108.430
C2	C1	H5	109.953	C2	C1	H6	108.843
C2	C3	H8	121.713	C2	C3	H9	121.675
C3	C2	H7	120.422	O4	C1	H5	111.679
O4	C1	H6	110.423	H5	C1	H6	107.477
H8	C3	H9	116.612

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.244
2	C	-0.180
3	C	-0.451
4	O	-0.571
5	H	0.203
6	H	0.203
7	H	0.212
8	H	0.222
9	H	0.213
10	H	0.393

	x	y	z	Total
	0.510	1.409	0.920	1.759
CHELPG
AIM
ESP

	x	y	z
x	7.600	-0.150	0.780
y	-0.150	4.986	-0.421
z	0.780	-0.421	3.960

<r²>	92.561
(<r²>)^1/2	9.621

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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