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	hartrees
Energy at 0K	-192.953785
Energy at 298.15K	-192.960025
HF Energy	-192.953785
Nuclear repulsion energy	116.909843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3742	28.19
2	A	3238	3110	15.01
3	A	3168	3042	6.76
4	A	3147	3022	11.50
5	A	3020	2900	51.09
6	A	2977	2859	57.96
7	A	1736	1667	2.41
8	A	1505	1446	2.71
9	A	1473	1415	13.34
10	A	1422	1366	3.60
11	A	1309	1257	2.03
12	A	1284	1233	29.19
13	A	1243	1194	55.42
14	A	1165	1119	13.52
15	A	1096	1052	91.91
16	A	1039	998	16.37
17	A	970	932	13.73
18	A	955	917	40.80
19	A	924	887	2.00
20	A	658	632	6.14
21	A	452	434	4.07
22	A	328	315	9.59
23	A	250	240	123.04
24	A	119	115	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.453	0.272
C2	-0.664	-0.360	0.242
C3	-1.834	0.074	-0.207
O4	1.626	-0.300	-0.326
H5	0.419	1.407	-0.250
H6	0.829	0.685	1.321
H7	-0.564	-1.370	0.636
H8	-2.722	-0.548	-0.179
H9	-1.948	1.074	-0.619
H10	2.454	0.147	-0.141

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4913	2.4953	1.4170	1.0998	1.1020	2.1856	3.4845	2.7560	1.9380
C2	1.4913		1.3264	2.3608	2.1306	2.1182	1.0881	2.1084	2.1083	3.1822
C3	2.4953	1.3264		3.4827	2.6184	3.1307	2.0996	1.0845	1.0867	4.2892
O4	1.4170	2.3608	3.4827		2.0919	2.0780	2.6207	4.3576	3.8404	0.9582
H5	1.0998	2.1306	2.6184	2.0919		1.7771	3.0760	3.7005	2.4189	2.3959
H6	1.1020	2.1182	3.1307	2.0780	1.7771		2.5753	4.0470	3.4097	2.2512
H7	2.1856	1.0881	2.0996	2.6207	3.0760	2.5753		2.4480	3.0754	3.4658
H8	3.4845	2.1084	1.0845	4.3576	3.7005	4.0470	2.4480		1.8501	5.2221
H9	2.7560	2.1083	1.0867	3.8404	2.4189	3.4097	3.0754	1.8501		4.5237
H10	1.9380	3.1822	4.2892	0.9582	2.3959	2.2512	3.4658	5.2221	4.5237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.547	C1	C2	H7	114.948
C1	O4	H10	107.793	C2	C1	O4	108.504
C2	C1	H5	109.702	C2	C1	H6	108.597
C2	C3	H8	121.658	C2	C3	H9	121.463
C3	C2	H7	120.502	O4	C1	H5	111.823
O4	C1	H6	110.537	H5	C1	H6	107.626
H8	C3	H9	116.879

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

using model chemistry: HSEh1PBE/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	-0.168
3	C	-0.226
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
	0.465	1.322	0.910	1.671
CHELPG
AIM
ESP

	x	y	z
x	7.694	-0.153	0.787
y	-0.153	5.073	-0.424
z	0.787	-0.424	4.090

<r²>	92.502
(<r²>)^1/2	9.618

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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