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	hartrees
Energy at 0K	-192.898789
Energy at 298.15K	-192.904900
HF Energy	-192.898789
Nuclear repulsion energy	115.568813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3687	17.70
2	A	3170	3150	13.28
3	A	3091	3072	6.76
4	A	3073	3054	10.85
5	A	2950	2932	38.51
6	A	2904	2886	52.59
7	A	1665	1655	2.67
8	A	1426	1417	2.05
9	A	1403	1394	12.66
10	A	1351	1343	6.71
11	A	1264	1256	0.83
12	A	1222	1215	25.44
13	A	1181	1173	30.29
14	A	1117	1111	11.27
15	A	1015	1008	96.54
16	A	978	972	24.00
17	A	928	922	18.43
18	A	920	914	27.38
19	A	892	887	0.18
20	A	630	626	6.23
21	A	433	431	3.64
22	A	319	317	8.92
23	A	248	246	102.89
24	A	110	110	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.588	0.456	0.291
C2	-0.670	-0.361	0.257
C3	-1.847	0.076	-0.221
O4	1.637	-0.304	-0.342
H5	0.427	1.428	-0.226
H6	0.858	0.669	1.350
H7	-0.583	-1.378	0.671
H8	-2.747	-0.552	-0.193
H9	-1.954	1.082	-0.652
H10	2.479	0.154	-0.174

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4994	2.5166	1.4418	1.1123	1.1143	2.2091	3.5171	2.7825	1.9710
C2	1.4994		1.3438	2.3838	2.1524	2.1425	1.1020	2.1345	2.1353	3.2193
C3	2.5166	1.3438		3.5072	2.6451	3.1838	2.1232	1.0979	1.1000	4.3274
O4	1.4418	2.3838	3.5072		2.1159	2.1021	2.6667	4.3941	3.8622	0.9731
H5	1.1123	2.1524	2.6451	2.1159		1.8014	3.1142	3.7407	2.4433	2.4162
H6	1.1143	2.1425	3.1838	2.1021	1.8014		2.5948	4.1073	3.4769	2.2839
H7	2.2091	1.1020	2.1232	2.6667	3.1142	2.5948		2.4723	3.1121	3.5271
H8	3.5171	2.1345	1.0979	4.3941	3.7407	4.1073	2.4723		1.8735	5.2740
H9	2.7825	2.1353	1.1000	3.8622	2.4433	3.4769	3.1121	1.8735		4.5549
H10	1.9710	3.2193	4.3274	0.9731	2.4162	2.2839	3.5271	5.2740	4.5549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.446	C1	C2	H7	115.402
C1	O4	H10	107.820	C2	C1	O4	108.269
C2	C1	H5	110.127	C2	C1	H6	109.228
C2	C3	H8	121.571	C2	C3	H9	121.478
C3	C2	H7	120.148	O4	C1	H5	111.215
O4	C1	H6	109.982	H5	C1	H6	108.003
H8	C3	H9	116.950

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

using model chemistry: PBEPBE/aug-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	0.873
2	C	1.144
3	C	0.500
4	O	-0.444
5	H	-0.360
6	H	-0.244
7	H	-0.594
8	H	-0.456
9	H	-0.512
10	H	0.091

	x	y	z	Total
	0.306	1.262	0.871	1.563
CHELPG
AIM
ESP

	x	y	z
x	9.206	-0.182	0.580
y	-0.182	6.418	-0.198
z	0.580	-0.198	5.876

<r²>	94.558
(<r²>)^1/2	9.724

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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