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	hartrees
Energy at 0K	-192.979944
Energy at 298.15K	-192.986155
HF Energy	-192.979944
Nuclear repulsion energy	117.008168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3728	33.87
2	A	3236	3112	11.10
3	A	3164	3043	5.05
4	A	3146	3026	9.48
5	A	3029	2913	35.98
6	A	2986	2872	48.21
7	A	1729	1663	2.95
8	A	1501	1443	2.72
9	A	1467	1411	15.89
10	A	1417	1363	5.27
11	A	1313	1263	0.57
12	A	1276	1227	17.18
13	A	1234	1187	49.55
14	A	1162	1117	15.23
15	A	1084	1042	100.61
16	A	1035	996	14.52
17	A	972	935	31.24
18	A	960	923	22.74
19	A	924	889	0.95
20	A	659	634	6.59
21	A	448	431	3.65
22	A	330	318	9.70
23	A	230	222	111.74
24	A	117	112	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.582	0.446	0.284
C2	-0.667	-0.363	0.245
C3	-1.828	0.079	-0.213
O4	1.624	-0.296	-0.331
H5	0.421	1.404	-0.225
H6	0.838	0.662	1.330
H7	-0.581	-1.372	0.638
H8	-2.718	-0.537	-0.192
H9	-1.930	1.078	-0.624
H10	2.456	0.153	-0.172

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4887	2.4876	1.4191	1.0968	1.0990	2.1873	3.4759	2.7443	1.9505
C2	1.4887		1.3240	2.3632	2.1279	2.1199	1.0863	2.1042	2.1039	3.1924
C3	2.4876	1.3240		3.4740	2.6100	3.1353	2.0943	1.0826	1.0847	4.2844
O4	1.4191	2.3632	3.4740		2.0854	2.0722	2.6380	4.3508	3.8213	0.9585
H5	1.0968	2.1279	2.6100	2.0854		1.7736	3.0753	3.6905	2.4063	2.3897
H6	1.0990	2.1199	3.1353	2.0722	1.7736		2.5749	4.0498	3.4138	2.2651
H7	2.1873	1.0863	2.0943	2.6380	3.0753	2.5749		2.4402	3.0684	3.4931
H8	3.4759	2.1042	1.0826	4.3508	3.6905	4.0498	2.4402		1.8479	5.2195
H9	2.7443	2.1039	1.0847	3.8213	2.4063	3.4138	3.0684	1.8479		4.5049
H10	1.9505	3.1924	4.2844	0.9585	2.3897	2.2651	3.4931	5.2195	4.5049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.257	C1	C2	H7	115.408
C1	O4	H10	108.694	C2	C1	O4	108.697
C2	C1	H5	109.850	C2	C1	H6	109.085
C2	C3	H8	121.612	C2	C3	H9	121.399
C3	C2	H7	120.331	O4	C1	H5	111.326
O4	C1	H6	110.105	H5	C1	H6	107.750
H8	C3	H9	116.988

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.037
2	C	-0.227
3	C	-0.849
4	O	-0.458
5	H	0.193
6	H	0.244
7	H	0.347
8	H	0.359
9	H	0.233
10	H	0.121

	x	y	z	Total
	0.348	1.297	0.870	1.600
CHELPG
AIM
ESP

	x	y	z
x	8.570	-0.211	0.555
y	-0.211	6.043	-0.183
z	0.555	-0.183	5.564

<r²>	92.575
(<r²>)^1/2	9.622

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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