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	hartrees
Energy at 0K	-193.200260
Energy at 298.15K	-193.206454
HF Energy	-193.200260
Nuclear repulsion energy	116.606396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3697	28.41
2	A	3213	3109	13.09
3	A	3144	3042	5.53
4	A	3130	3028	11.01
5	A	3012	2914	37.10
6	A	2972	2876	48.98
7	A	1711	1656	2.90
8	A	1508	1459	2.08
9	A	1470	1422	13.67
10	A	1419	1373	6.63
11	A	1319	1277	0.21
12	A	1273	1232	15.93
13	A	1230	1190	49.27
14	A	1160	1123	12.99
15	A	1040	1006	89.96
16	A	1033	999	22.27
17	A	971	939	38.35
18	A	961	930	19.57
19	A	919	889	1.01
20	A	657	635	6.32
21	A	446	432	3.44
22	A	334	323	10.23
23	A	225	218	110.22
24	A	115	111	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.583	0.453	0.288
C2	-0.672	-0.358	0.255
C3	-1.832	0.076	-0.220
O4	1.628	-0.301	-0.336
H5	0.429	1.408	-0.225
H6	0.851	0.667	1.330
H7	-0.589	-1.358	0.666
H8	-2.720	-0.540	-0.195
H9	-1.936	1.066	-0.648
H10	2.466	0.143	-0.181

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4940	2.4959	1.4319	1.0950	1.0973	2.1898	3.4826	2.7555	1.9658
C2	1.4940		1.3259	2.3756	2.1351	2.1272	1.0850	2.1049	2.1064	3.2081
C3	2.4959	1.3259		3.4824	2.6238	3.1538	2.0942	1.0815	1.0835	4.2990
O4	1.4319	2.3756	3.4824		2.0908	2.0780	2.6526	4.3572	3.8296	0.9614
H5	1.0950	2.1351	2.6238	2.0908		1.7733	3.0790	3.7030	2.4261	2.3985
H6	1.0973	2.1272	3.1538	2.0780	1.7733		2.5722	4.0664	3.4400	2.2737
H7	2.1898	1.0850	2.0942	2.6526	3.0790	2.5722		2.4398	3.0684	3.5082
H8	3.4826	2.1049	1.0815	4.3572	3.7030	4.0664	2.4398		1.8439	5.2316
H9	2.7555	2.1064	1.0835	3.8296	2.4261	3.4400	3.0684	1.8439		4.5218
H10	1.9658	3.2081	4.2990	0.9614	2.3985	2.2737	3.5082	5.2316	4.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.420	C1	C2	H7	115.304
C1	O4	H10	108.851	C2	C1	O4	108.545
C2	C1	H5	110.160	C2	C1	H6	109.396
C2	C3	H8	121.610	C2	C3	H9	121.592
C3	C2	H7	120.273	O4	C1	H5	110.969
O4	C1	H6	109.784	H5	C1	H6	107.973
H8	C3	H9	116.798

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

using model chemistry: B3LYP/aug-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	0.070
2	C	-0.121
3	C	-0.849
4	O	-0.477
5	H	0.183
6	H	0.234
7	H	0.315
8	H	0.351
9	H	0.178
10	H	0.116

	x	y	z	Total
	0.290	1.323	0.886	1.618
CHELPG
AIM
ESP

	x	y	z
x	8.703	-0.211	0.559
y	-0.211	6.103	-0.185
z	0.559	-0.185	5.663

<r²>	93.263
(<r²>)^1/2	9.657

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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