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	hartrees
Energy at 0K	-193.089715
Energy at 298.15K	-193.095968
HF Energy	-193.089715
Nuclear repulsion energy	117.158855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3715	29.18
2	A	3252	3111	13.35
3	A	3183	3046	6.49
4	A	3161	3024	9.79
5	A	3043	2912	45.16
6	A	3000	2870	53.71
7	A	1741	1666	2.34
8	A	1511	1446	3.05
9	A	1476	1412	16.20
10	A	1425	1363	2.71
11	A	1319	1262	0.73
12	A	1284	1229	16.75
13	A	1237	1184	57.12
14	A	1167	1117	17.17
15	A	1085	1038	98.76
16	A	1043	998	14.02
17	A	973	931	35.63
18	A	962	921	22.49
19	A	926	886	2.10
20	A	664	635	6.06
21	A	448	428	3.92
22	A	330	316	10.60
23	A	260	248	131.36
24	A	118	113	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.583	0.447	0.285
C2	-0.666	-0.360	0.250
C3	-1.824	0.078	-0.215
O4	1.619	-0.295	-0.337
H5	0.417	1.406	-0.217
H6	0.839	0.656	1.331
H7	-0.579	-1.363	0.652
H8	-2.713	-0.536	-0.193
H9	-1.925	1.071	-0.635
H10	2.453	0.140	-0.156

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4877	2.4856	1.4177	1.0950	1.0971	2.1821	3.4726	2.7434	1.9459
C2	1.4877		1.3220	2.3602	2.1240	2.1141	1.0842	2.1015	2.1015	3.1855
C3	2.4856	1.3220		3.4647	2.6049	3.1331	2.0925	1.0809	1.0830	4.2779
O4	1.4177	2.3602	3.4647		2.0856	2.0724	2.6366	4.3410	3.8096	0.9584
H5	1.0950	2.1240	2.6049	2.0856		1.7708	3.0686	3.6839	2.4028	2.3983
H6	1.0971	2.1141	3.1331	2.0724	1.7708		2.5594	4.0453	3.4173	2.2543
H7	2.1821	1.0842	2.0925	2.6366	3.0686	2.5594		2.4400	3.0651	3.4797
H8	3.4726	2.1015	1.0809	4.3410	3.6839	4.0453	2.4400		1.8436	5.2106
H9	2.7434	2.1015	1.0830	3.8096	2.4028	3.4173	3.0651	1.8436		4.5020
H10	1.9459	3.1855	4.2779	0.9584	2.3983	2.2543	3.4797	5.2106	4.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.306	C1	C2	H7	115.181
C1	O4	H10	108.416	C2	C1	O4	108.627
C2	C1	H5	109.712	C2	C1	H6	108.801
C2	C3	H8	121.667	C2	C3	H9	121.483
C3	C2	H7	120.508	O4	C1	H5	111.563
O4	C1	H6	110.341	H5	C1	H6	107.758
H8	C3	H9	116.850

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

using model chemistry: B1B95/TZVP

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	-0.163
2	C	-0.041
3	C	-0.284
4	O	-0.372
5	H	0.105
6	H	0.109
7	H	0.140
8	H	0.118
9	H	0.119
10	H	0.268

	x	y	z	Total
	0.404	1.378	0.982	1.739
CHELPG
AIM
ESP

	x	y	z
x	7.922	-0.241	0.731
y	-0.241	5.328	-0.337
z	0.731	-0.337	4.673

<r²>	92.178
(<r²>)^1/2	9.601

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

using model chemistry: B1B95/TZVP

States and conformations

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