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	hartrees
Energy at 0K	-192.912313
Energy at 298.15K	-192.918558
HF Energy	-192.715980
Nuclear repulsion energy	116.544718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3859	14.25
2	A	3284	3284	16.60
3	A	3211	3211	7.01
4	A	3191	3191	10.63
5	A	3055	3055	57.68
6	A	3012	3012	61.09
7	A	1740	1740	0.70
8	A	1551	1551	1.51
9	A	1502	1502	15.16
10	A	1449	1449	6.99
11	A	1330	1330	0.55
12	A	1291	1291	26.05
13	A	1253	1253	55.26
14	A	1179	1179	17.56
15	A	1085	1085	83.41
16	A	1042	1042	17.07
17	A	985	985	7.16
18	A	953	953	33.89
19	A	933	933	2.57
20	A	659	659	4.22
21	A	450	450	3.92
22	A	333	333	9.73
23	A	263	263	126.44
24	A	116	116	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.455	0.282
C2	-0.667	-0.362	0.253
C3	-1.835	0.076	-0.216
O4	1.626	-0.306	-0.330
H5	0.422	1.409	-0.237
H6	0.844	0.689	1.326
H7	-0.577	-1.364	0.661
H8	-2.725	-0.540	-0.192
H9	-1.940	1.069	-0.638
H10	2.455	0.166	-0.191

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4969	2.5023	1.4262	1.0982	1.1000	2.1931	3.4911	2.7589	1.9484
C2	1.4969		1.3333	2.3665	2.1357	2.1305	1.0859	2.1136	2.1128	3.1968
C3	2.5023	1.3333		3.4847	2.6220	3.1519	2.1039	1.0826	1.0844	4.2915
O4	1.4262	2.3665	3.4847		2.0977	2.0841	2.6374	4.3599	3.8349	0.9638
H5	1.0982	2.1357	2.6220	2.0977		1.7713	3.0814	3.7024	2.4203	2.3834
H6	1.1000	2.1305	3.1519	2.0841	1.7713		2.5845	4.0690	3.4286	2.2733
H7	2.1931	1.0859	2.1039	2.6374	3.0814	2.5845		2.4535	3.0769	3.5014
H8	3.4911	2.1136	1.0826	4.3599	3.7024	4.0690	2.4535		1.8455	5.2281
H9	2.7589	2.1128	1.0844	3.8349	2.4203	3.4286	3.0769	1.8455		4.5094
H10	1.9484	3.1968	4.2915	0.9638	2.3834	2.2733	3.5014	5.2281	4.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.188	C1	C2	H7	115.312
C1	O4	H10	107.644	C2	C1	O4	108.084
C2	C1	H5	109.818	C2	C1	H6	109.296
C2	C3	H8	121.714	C2	C3	H9	121.493
C3	C2	H7	120.495	O4	C1	H5	111.739
O4	C1	H6	110.512	H5	C1	H6	107.376
H8	C3	H9	116.793

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

using model chemistry: B2PLYP/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	0.020
2	C	-0.034
3	C	-0.245
4	O	-0.552
5	H	0.088
6	H	0.093
7	H	0.109
8	H	0.108
9	H	0.100
10	H	0.313

	x	y	z	Total
	0.371	1.342	0.860	1.637
CHELPG
AIM
ESP

	x	y	z
x	7.179	-0.100	0.803
y	-0.100	4.702	-0.504
z	0.803	-0.504	3.582

<r²>	92.756
(<r²>)^1/2	9.631

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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