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	hartrees
Energy at 0K	-191.840595
Energy at 298.15K	-191.847049
HF Energy	-191.840595
Nuclear repulsion energy	116.790480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4029	3637	25.55
2	A	3410	3079	26.01
3	A	3357	3031	4.97
4	A	3322	2999	13.47
5	A	3222	2909	54.93
6	A	3170	2863	59.90
7	A	1876	1694	2.45
8	A	1680	1517	0.72
9	A	1622	1465	15.33
10	A	1565	1413	9.36
11	A	1452	1311	0.04
12	A	1390	1255	6.81
13	A	1338	1208	69.35
14	A	1258	1136	39.78
15	A	1165	1052	1.26
16	A	1126	1017	65.95
17	A	1118	1009	122.22
18	A	1077	972	12.72
19	A	995	899	2.84
20	A	713	643	6.38
21	A	493	445	5.77
22	A	356	322	15.40
23	A	278	251	212.45
24	A	110	99	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.573	0.482	0.253
C2	-0.665	-0.354	0.234
C3	-1.845	0.060	-0.198
O4	1.641	-0.315	-0.283
H5	0.437	1.385	-0.332
H6	0.811	0.773	1.272
H7	-0.541	-1.349	0.620
H8	-2.710	-0.574	-0.167
H9	-1.991	1.044	-0.605
H10	2.488	0.115	-0.250

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4941	2.4950	1.4367	1.0841	1.0867	2.1744	3.4738	2.7607	2.0141
C2	1.4941		1.3220	2.3641	2.1353	2.1282	1.0749	2.0951	2.1008	3.2248
C3	2.4950	1.3220		3.5067	2.6421	3.1186	2.0867	1.0729	1.0751	4.3333
O4	1.4367	2.3641	3.5067		2.0835	2.0714	2.5776	4.3604	3.8911	0.9507
H5	1.0841	2.1353	2.6421	2.0835		1.7576	3.0557	3.7106	2.4668	2.4133
H6	1.0867	2.1282	3.1186	2.0714	1.7576		2.5995	4.0356	3.3836	2.3583
H7	2.1744	1.0749	2.0867	2.5776	3.0557	2.5995		2.4347	3.0545	3.4749
H8	3.4738	2.0951	1.0729	4.3604	3.7106	4.0356	2.4347		1.8237	5.2443
H9	2.7607	2.1008	1.0751	3.8911	2.4668	3.3836	3.0545	1.8237		4.5878
H10	2.0141	3.2248	4.3333	0.9507	2.4133	2.3583	3.4749	5.2443	4.5878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.624	C1	C2	H7	114.666
C1	O4	H10	113.484	C2	C1	O4	107.517
C2	C1	H5	110.827	C2	C1	H6	110.103
C2	C3	H8	121.698	C2	C3	H9	122.087
C3	C2	H7	120.706	O4	C1	H5	110.706
O4	C1	H6	109.565	H5	C1	H6	108.123
H8	C3	H9	116.214

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

using model chemistry: HF/6-31G

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	-0.031
2	C	-0.094
3	C	-0.367
4	O	-0.751
5	H	0.158
6	H	0.158
7	H	0.197
8	H	0.168
9	H	0.159
10	H	0.403

	x	y	z	Total
	0.289	1.934	0.938	2.169
CHELPG
AIM
ESP

	x	y	z
x	7.091	-0.288	0.857
y	-0.288	4.340	-0.526
z	0.857	-0.526	3.161

<r²>	93.156
(<r²>)^1/2	9.652

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

using model chemistry: HF/6-31G

States and conformations

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