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	hartrees
Energy at 0K	-193.195323
Energy at 298.15K	-193.201521
HF Energy	-193.195323
Nuclear repulsion energy	116.667000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3698	24.17
2	A	3213	3106	15.46
3	A	3144	3039	6.30
4	A	3129	3025	12.34
5	A	3003	2903	45.08
6	A	2964	2865	55.14
7	A	1715	1658	2.63
8	A	1511	1460	1.51
9	A	1472	1423	13.26
10	A	1425	1378	5.51
11	A	1319	1275	0.29
12	A	1276	1234	21.76
13	A	1233	1192	51.86
14	A	1164	1125	11.40
15	A	1050	1015	89.02
16	A	1035	1000	17.28
17	A	972	939	27.70
18	A	961	929	27.38
19	A	919	888	1.54
20	A	656	634	5.89
21	A	448	433	3.37
22	A	333	322	9.37
23	A	225	218	111.34
24	A	115	111	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.584	0.455	0.281
C2	-0.671	-0.356	0.253
C3	-1.833	0.074	-0.216
O4	1.628	-0.302	-0.334
H5	0.425	1.408	-0.235
H6	0.845	0.679	1.324
H7	-0.582	-1.357	0.664
H8	-2.720	-0.544	-0.188
H9	-1.941	1.063	-0.644
H10	2.465	0.137	-0.161

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4946	2.4972	1.4285	1.0959	1.0982	2.1885	3.4841	2.7573	1.9583
C2	1.4946		1.3253	2.3728	2.1339	2.1251	1.0852	2.1050	2.1058	3.2014
C3	2.4972	1.3253		3.4831	2.6232	3.1480	2.0944	1.0816	1.0836	4.2989
O4	1.4285	2.3728	3.4831		2.0930	2.0800	2.6440	4.3573	3.8336	0.9611
H5	1.0959	2.1339	2.6232	2.0930		1.7719	3.0773	3.7026	2.4259	2.4044
H6	1.0982	2.1251	3.1480	2.0800	1.7719		2.5727	4.0611	3.4324	2.2646
H7	2.1885	1.0852	2.0944	2.6440	3.0773	2.5727		2.4410	3.0684	3.4927
H8	3.4841	2.1050	1.0816	4.3573	3.7026	4.0611	2.4410		1.8438	5.2301
H9	2.7573	2.1058	1.0836	3.8336	2.4259	3.4324	3.0684	1.8438		4.5280
H10	1.9583	3.2014	4.2989	0.9611	2.4044	2.2646	3.4927	5.2301	4.5280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.531	C1	C2	H7	115.143
C1	O4	H10	108.483	C2	C1	O4	108.517
C2	C1	H5	109.973	C2	C1	H6	109.142
C2	C3	H8	121.658	C2	C3	H9	121.575
C3	C2	H7	120.324	O4	C1	H5	111.334
O4	C1	H6	110.132	H5	C1	H6	107.721
H8	C3	H9	116.766

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

using model chemistry: B3LYP/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	C	0.045
2	C	-0.067
3	C	-0.276
4	O	-0.341
5	H	0.051
6	H	0.056
7	H	0.116
8	H	0.114
9	H	0.107
10	H	0.195

	x	y	z	Total
	0.397	1.260	0.873	1.584
CHELPG
AIM
ESP

	x	y	z
x	8.142	-0.138	0.723
y	-0.138	5.459	-0.370
z	0.723	-0.370	4.637

<r²>	92.997
(<r²>)^1/2	9.643

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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