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	hartrees
Energy at 0K	-193.120848
Energy at 298.15K	-193.127059
HF Energy	-193.120848
Nuclear repulsion energy	116.347620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3670	11.19
2	A	3237	3110	18.12
3	A	3165	3041	7.26
4	A	3149	3026	12.46
5	A	3003	2885	58.82
6	A	2960	2844	64.63
7	A	1736	1668	1.12
8	A	1525	1465	1.77
9	A	1483	1425	14.88
10	A	1432	1376	6.72
11	A	1318	1266	0.72
12	A	1278	1228	29.73
13	A	1239	1190	51.93
14	A	1164	1119	13.92
15	A	1073	1030	88.62
16	A	1036	995	14.84
17	A	972	934	9.42
18	A	952	914	33.78
19	A	920	884	2.46
20	A	652	627	4.39
21	A	449	431	3.74
22	A	329	316	9.11
23	A	255	245	122.94
24	A	115	111	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.588	0.456	0.275
C2	-0.669	-0.361	0.245
C3	-1.842	0.075	-0.210
O4	1.635	-0.306	-0.325
H5	0.426	1.412	-0.249
H6	0.836	0.696	1.323
H7	-0.574	-1.368	0.648
H8	-2.733	-0.545	-0.181
H9	-1.957	1.072	-0.629
H10	2.465	0.163	-0.170

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4998	2.5074	1.4266	1.1016	1.1040	2.1948	3.4985	2.7698	1.9510
C2	1.4998		1.3316	2.3742	2.1414	2.1324	1.0891	2.1153	2.1153	3.2048
C3	2.5074	1.3316		3.4999	2.6331	3.1485	2.1044	1.0857	1.0875	4.3083
O4	1.4266	2.3742	3.4999		2.1017	2.0872	2.6369	4.3771	3.8590	0.9657
H5	1.1016	2.1414	2.6331	2.1017		1.7751	3.0873	3.7166	2.4366	2.3923
H6	1.1040	2.1324	3.1485	2.0872	1.7751		2.5895	4.0673	3.4282	2.2730
H7	2.1948	1.0891	2.1044	2.6369	3.0873	2.5895		2.4551	3.0819	3.4997
H8	3.4985	2.1153	1.0857	4.3771	3.7166	4.0673	2.4551		1.8489	5.2462
H9	2.7698	2.1153	1.0875	3.8590	2.4366	3.4282	3.0819	1.8489		4.5374
H10	1.9510	3.2048	4.3083	0.9657	2.3923	2.2730	3.4997	5.2462	4.5374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.538	C1	C2	H7	115.018
C1	O4	H10	107.722	C2	C1	O4	108.424
C2	C1	H5	109.867	C2	C1	H6	109.016
C2	C3	H8	121.775	C2	C3	H9	121.628
C3	C2	H7	120.437	O4	C1	H5	111.830
O4	C1	H6	110.484	H5	C1	H6	107.186
H8	C3	H9	116.596

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

using model chemistry: B3LYPultrafine/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	0.016
2	C	-0.016
3	C	-0.238
4	O	-0.535
5	H	0.084
6	H	0.090
7	H	0.098
8	H	0.101
9	H	0.094
10	H	0.306

	x	y	z	Total
	0.404	1.304	0.862	1.615
CHELPG
AIM
ESP

	x	y	z
x	7.405	-0.092	0.822
y	-0.092	4.782	-0.505
z	0.822	-0.505	3.612

<r²>	93.135
(<r²>)^1/2	9.651

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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