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	hartrees
Energy at 0K	-192.975562
Energy at 298.15K	-192.981776
HF Energy	-192.975562
Nuclear repulsion energy	117.048049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3731	30.25
2	A	3236	3110	12.77
3	A	3164	3041	5.70
4	A	3146	3023	10.32
5	A	3022	2904	42.97
6	A	2980	2864	52.62
7	A	1733	1665	2.75
8	A	1503	1445	2.12
9	A	1470	1413	14.63
10	A	1421	1366	5.20
11	A	1313	1262	0.74
12	A	1278	1229	22.72
13	A	1236	1188	51.62
14	A	1165	1119	13.62
15	A	1091	1049	95.90
16	A	1037	997	13.95
17	A	973	935	24.12
18	A	960	923	28.90
19	A	925	889	1.26
20	A	658	632	6.24
21	A	450	432	3.64
22	A	329	316	8.94
23	A	231	222	113.10
24	A	117	113	2.14

Atom	x (Å)	y (Å)	z (Å)
O1	-1.561	0.095	-0.499
H2	-2.383	-0.337	-0.248
C3	-0.593	-0.205	0.509
H4	-0.958	0.159	1.479
H5	-0.445	-1.288	0.585
C6	0.687	0.456	0.173
H7	0.742	1.522	0.254
C8	1.761	-0.220	-0.231
H9	1.725	-1.285	-0.321
H10	2.672	0.289	-0.465

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10
O1		0.9623	1.4298	2.0688	2.0819	2.3739	2.8114	3.3479	3.5682	4.2379
H2	0.9623		1.9485	2.2932	2.3145	3.1991	3.6704	4.1464	4.2168	5.0990
C3	1.4298	1.9485		1.0983	1.0957	1.4797	2.1975	2.4679	2.6883	3.4433
H4	2.0688	2.2932	1.0983		1.7769	2.1222	2.4995	3.2349	3.5388	4.1206
H5	2.0819	2.3145	1.0957	1.7769		2.1198	3.0681	2.5832	2.3510	3.6479
C6	2.3739	3.1991	1.4797	2.1222	2.1198		1.0706	1.3317	2.0858	2.0917
H7	2.8114	3.6704	2.1975	2.4995	3.0681	1.0706		2.0763	3.0293	2.4013
C8	3.3479	4.1464	2.4679	3.2349	2.5832	1.3317	2.0763		1.0691	1.0698
H9	3.5682	4.2168	2.6883	3.5388	2.3510	2.0858	3.0293	1.0691		1.8430
H10	4.2379	5.0990	3.4433	4.1206	3.6479	2.0917	2.4013	1.0698	1.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	44.417	C1	C2	H7	23.185
C1	O4	H10	78.840	C2	C1	O4	90.763
C2	C1	H5	91.385	C2	C1	H6	143.498
C2	C3	H8	139.420	C2	C3	H9	130.169
C3	C2	H7	29.578	O4	C1	H5	50.693
O4	C1	H6	56.565	H5	C1	H6	56.357
H8	C3	H9	23.435

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	O	-0.327
2	H	0.195
3	C	0.049
4	H	0.055
5	H	0.048
6	C	-0.095
7	H	0.121
8	C	-0.275
9	H	0.109
10	H	0.120

	x	y	z	Total
	-0.440	-1.248	0.862	1.580
CHELPG
AIM
ESP

	x	y	z
x	8.056	-0.152	0.708
y	-0.152	5.448	-0.352
z	0.708	-0.352	4.603

<r²>	92.387
(<r²>)^1/2	9.612

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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