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	hartrees
Energy at 0K	-193.200256
Energy at 298.15K	-193.206462
HF Energy	-193.200256
Nuclear repulsion energy	116.607028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3697	28.46
2	A	3213	3108	13.06
3	A	3143	3041	5.44
4	A	3129	3028	11.08
5	A	3011	2913	37.17
6	A	2971	2875	48.94
7	A	1711	1656	2.91
8	A	1508	1459	2.06
9	A	1470	1422	13.79
10	A	1419	1373	6.50
11	A	1319	1277	0.22
12	A	1274	1233	15.78
13	A	1229	1190	49.36
14	A	1160	1122	13.18
15	A	1041	1007	91.85
16	A	1032	999	20.62
17	A	971	940	36.49
18	A	961	929	21.36
19	A	918	889	1.03
20	A	656	635	6.37
21	A	448	433	3.44
22	A	334	323	10.23
23	A	236	228	110.50
24	A	113	109	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.582	0.453	0.287
C2	-0.672	-0.358	0.254
C3	-1.832	0.076	-0.219
O4	1.629	-0.301	-0.335
H5	0.428	1.407	-0.227
H6	0.849	0.669	1.329
H7	-0.588	-1.359	0.663
H8	-2.721	-0.540	-0.194
H9	-1.937	1.066	-0.646
H10	2.467	0.145	-0.180

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4940	2.4957	1.4318	1.0950	1.0973	2.1897	3.4825	2.7551	1.9658
C2	1.4940		1.3259	2.3755	2.1351	2.1271	1.0850	2.1050	2.1063	3.2081
C3	2.4957	1.3259		3.4836	2.6236	3.1522	2.0944	1.0815	1.0835	4.2997
O4	1.4318	2.3755	3.4836		2.0908	2.0780	2.6513	4.3585	3.8313	0.9614
H5	1.0950	2.1351	2.6236	2.0908		1.7733	3.0789	3.7029	2.4257	2.3982
H6	1.0973	2.1271	3.1522	2.0780	1.7733		2.5732	4.0649	3.4374	2.2742
H7	2.1897	1.0850	2.0944	2.6513	3.0789	2.5732		2.4402	3.0684	3.5076
H8	3.4825	2.1050	1.0815	4.3585	3.7029	4.0649	2.4402		1.8440	5.2325
H9	2.7551	2.1063	1.0835	3.8313	2.4257	3.4374	3.0684	1.8440		4.5227
H10	1.9658	3.2081	4.2997	0.9614	2.3982	2.2742	3.5076	5.2325	4.5227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.407	C1	C2	H7	115.301
C1	O4	H10	108.858	C2	C1	O4	108.549
C2	C1	H5	110.156	C2	C1	H6	109.385
C2	C3	H8	121.616	C2	C3	H9	121.582
C3	C2	H7	120.288	O4	C1	H5	110.976
O4	C1	H6	109.793	H5	C1	H6	107.968
H8	C3	H9	116.802

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

using model chemistry: B3LYPultrafine/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	-0.120
3	C	-0.851
4	O	-0.477
5	H	0.183
6	H	0.234
7	H	0.316
8	H	0.351
9	H	0.178
10	H	0.116

	x	y	z	Total
	0.290	1.325	0.884	1.619
CHELPG
AIM
ESP

	x	y	z
x	8.705	-0.213	0.557
y	-0.213	6.104	-0.183
z	0.557	-0.183	5.659

<r²>	93.277
(<r²>)^1/2	9.658

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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