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	hartrees
Energy at 0K	-192.916389
Energy at 298.15K	-192.922617
HF Energy	-192.719487
Nuclear repulsion energy	116.217025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3659	22.50
2	A	3262	3124	14.00
3	A	3185	3050	6.65
4	A	3163	3029	9.88
5	A	3029	2900	58.50
6	A	2986	2860	62.09
7	A	1724	1651	1.22
8	A	1502	1438	0.93
9	A	1474	1411	15.33
10	A	1421	1361	4.61
11	A	1305	1250	1.27
12	A	1278	1224	35.60
13	A	1239	1187	47.89
14	A	1163	1114	13.88
15	A	1086	1040	82.67
16	A	1028	984	16.32
17	A	970	929	4.73
18	A	946	906	31.22
19	A	924	885	1.57
20	A	652	625	4.83
21	A	448	429	3.77
22	A	328	314	8.62
23	A	258	247	112.42
24	A	115	110	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.456	0.278
C2	-0.665	-0.362	0.248
C3	-1.843	0.076	-0.212
O4	1.630	-0.306	-0.329
H5	0.423	1.418	-0.244
H6	0.842	0.691	1.332
H7	-0.571	-1.377	0.650
H8	-2.736	-0.552	-0.184
H9	-1.953	1.082	-0.629
H10	2.458	0.166	-0.175

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4996	2.5123	1.4238	1.1074	1.1091	2.2018	3.5072	2.7726	1.9426
C2	1.4996		1.3386	2.3674	2.1436	2.1345	1.0955	2.1239	2.1241	3.1960
C3	2.5123	1.3386		3.4963	2.6339	3.1580	2.1150	1.0919	1.0939	4.3026
O4	1.4238	2.3674	3.4963		2.1061	2.0918	2.6363	4.3755	3.8539	0.9658
H5	1.1074	2.1436	2.6339	2.1061		1.7856	3.0980	3.7233	2.4302	2.3902
H6	1.1091	2.1345	3.1580	2.0918	1.7856		2.5958	4.0799	3.4365	2.2714
H7	2.2018	1.0955	2.1150	2.6363	3.0980	2.5958		2.4625	3.0967	3.4983
H8	3.5072	2.1239	1.0919	4.3755	3.7233	4.0799	2.4625		1.8654	5.2437
H9	2.7726	2.1241	1.0939	3.8539	2.4302	3.4365	3.0967	1.8654		4.5279
H10	1.9426	3.1960	4.3026	0.9658	2.3902	2.2714	3.4983	5.2437	4.5279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.450	C1	C2	H7	115.202
C1	O4	H10	107.209	C2	C1	O4	108.130
C2	C1	H5	109.702	C2	C1	H6	108.892
C2	C3	H8	121.490	C2	C3	H9	121.343
C3	C2	H7	120.345	O4	C1	H5	112.016
O4	C1	H6	110.734	H5	C1	H6	107.329
H8	C3	H9	117.166

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.164
2	C	-0.105
3	C	0.000
4	O	-0.284
5	H	0.005
6	H	0.018
7	H	0.007
8	H	0.030
9	H	0.020
10	H	0.144

	x	y	z	Total
	0.463	1.258	0.809	1.566
CHELPG
AIM
ESP

	x	y	z
x	7.480	-0.104	0.801
y	-0.104	4.976	-0.499
z	0.801	-0.499	3.826

<r²>	93.375
(<r²>)^1/2	9.663

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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