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	hartrees
Energy at 0K	-192.937061
Energy at 298.15K	-192.943300
HF Energy	-192.937061
Nuclear repulsion energy	116.915145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3744	28.95
2	A	3241	3109	14.29
3	A	3170	3041	6.34
4	A	3149	3021	11.10
5	A	3022	2899	50.15
6	A	2979	2858	56.88
7	A	1738	1667	2.42
8	A	1505	1444	2.84
9	A	1473	1414	13.24
10	A	1421	1364	3.63
11	A	1309	1256	2.20
12	A	1284	1232	28.74
13	A	1243	1193	55.92
14	A	1165	1118	13.86
15	A	1101	1057	91.65
16	A	1039	997	16.14
17	A	970	931	13.17
18	A	955	916	41.09
19	A	924	886	2.05
20	A	657	631	6.12
21	A	452	433	4.08
22	A	328	314	9.58
23	A	251	240	123.27
24	A	119	114	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.453	0.270
C2	-0.664	-0.361	0.240
C3	-1.835	0.075	-0.206
O4	1.627	-0.300	-0.324
H5	0.420	1.406	-0.253
H6	0.827	0.686	1.320
H7	-0.563	-1.371	0.631
H8	-2.722	-0.549	-0.177
H9	-1.950	1.075	-0.615
H10	2.453	0.149	-0.141

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4915	2.4958	1.4159	1.1000	1.1023	2.1859	3.4851	2.7568	1.9365
C2	1.4915		1.3265	2.3604	2.1308	2.1179	1.0883	2.1086	2.1087	3.1817
C3	2.4958	1.3265		3.4844	2.6191	3.1286	2.0998	1.0848	1.0870	4.2896
O4	1.4159	2.3604	3.4844		2.0914	2.0776	2.6189	4.3592	3.8434	0.9582
H5	1.1000	2.1308	2.6191	2.0914		1.7773	3.0763	3.7015	2.4201	2.3935
H6	1.1023	2.1179	3.1286	2.0776	1.7773		2.5769	4.0451	3.4069	2.2513
H7	2.1859	1.0883	2.0998	2.6189	3.0763	2.5769		2.4478	3.0759	3.4653
H8	3.4851	2.1086	1.0848	4.3592	3.7015	4.0451	2.4478		1.8507	5.2228
H9	2.7568	2.1087	1.0870	3.8434	2.4201	3.4069	3.0759	1.8507		4.5247
H10	1.9365	3.1817	4.2896	0.9582	2.3935	2.2513	3.4653	5.2228	4.5247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.563	C1	C2	H7	114.945
C1	O4	H10	107.747	C2	C1	O4	108.524
C2	C1	H5	109.690	C2	C1	H6	108.551
C2	C3	H8	121.636	C2	C3	H9	121.469
C3	C2	H7	120.488	O4	C1	H5	111.842
O4	C1	H6	110.567	H5	C1	H6	107.614
H8	C3	H9	116.894

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

using model chemistry: PBE1PBE/6-311G**

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	-0.027
2	C	-0.170
3	C	-0.225
4	O	-0.397
5	H	0.107
6	H	0.113
7	H	0.120
8	H	0.125
9	H	0.114
10	H	0.240

	x	y	z	Total
	0.469	1.326	0.904	1.672
CHELPG
AIM
ESP

	x	y	z
x	7.679	-0.155	0.781
y	-0.155	5.070	-0.421
z	0.781	-0.421	4.081

<r²>	92.516
(<r²>)^1/2	9.619

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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