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	hartrees
Energy at 0K	-192.931591
Energy at 298.15K	-192.937824
HF Energy	-192.931591
Nuclear repulsion energy	116.526855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3878	3731	31.73
2	A	3256	3133	12.21
3	A	3182	3062	6.08
4	A	3157	3038	9.26
5	A	3047	2932	37.22
6	A	2996	2883	51.19
7	A	1733	1668	2.67
8	A	1480	1424	2.19
9	A	1455	1400	15.77
10	A	1402	1349	6.48
11	A	1305	1255	1.27
12	A	1267	1219	24.46
13	A	1230	1183	43.49
14	A	1155	1112	17.71
15	A	1085	1044	95.32
16	A	1020	981	15.56
17	A	968	932	36.03
18	A	958	922	15.35
19	A	921	886	0.56
20	A	654	630	6.21
21	A	447	430	3.76
22	A	329	317	9.69
23	A	258	249	112.44
24	A	114	110	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.450	0.286
C2	-0.666	-0.363	0.247
C3	-1.836	0.079	-0.214
O4	1.627	-0.299	-0.331
H5	0.426	1.413	-0.229
H6	0.845	0.665	1.339
H7	-0.578	-1.379	0.643
H8	-2.729	-0.545	-0.192
H9	-1.942	1.084	-0.628
H10	2.459	0.161	-0.193

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4926	2.5003	1.4230	1.1036	1.1058	2.1971	3.4941	2.7620	1.9547
C2	1.4926		1.3331	2.3646	2.1379	2.1289	1.0939	2.1180	2.1188	3.1984
C3	2.5003	1.3331		3.4848	2.6255	3.1532	2.1074	1.0902	1.0922	4.2954
O4	1.4230	2.3646	3.4848		2.0940	2.0810	2.6410	4.3651	3.8392	0.9612
H5	1.1036	2.1379	2.6255	2.0940		1.7867	3.0923	3.7133	2.4238	2.3879
H6	1.1058	2.1289	3.1532	2.0810	1.7867		2.5865	4.0727	3.4370	2.2816
H7	2.1971	1.0939	2.1074	2.6410	3.0923	2.5865		2.4537	3.0890	3.5064
H8	3.4941	2.1180	1.0902	4.3651	3.7133	4.0727	2.4537		1.8609	5.2361
H9	2.7620	2.1188	1.0922	3.8392	2.4238	3.4370	3.0890	1.8609		4.5179
H10	1.9547	3.1984	4.2954	0.9612	2.3879	2.2816	3.5064	5.2361	4.5179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.363	C1	C2	H7	115.431
C1	O4	H10	108.587	C2	C1	O4	108.368
C2	C1	H5	109.958	C2	C1	H6	109.121
C2	C3	H8	121.535	C2	C3	H9	121.451
C3	C2	H7	120.202	O4	C1	H5	111.321
O4	C1	H6	110.123	H5	C1	H6	107.928
H8	C3	H9	117.014

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.836
2	C	0.902
3	C	0.444
4	O	-0.486
5	H	-0.300
6	H	-0.165
7	H	-0.511
8	H	-0.386
9	H	-0.429
10	H	0.095

	x	y	z	Total
	0.339	1.318	0.840	1.599
CHELPG
AIM
ESP

	x	y	z
x	8.660	-0.220	0.562
y	-0.220	6.084	-0.182
z	0.562	-0.182	5.606

<r²>	93.198
(<r²>)^1/2	9.654

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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