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	hartrees
Energy at 0K	-192.898784
Energy at 298.15K	-192.904885
HF Energy	-192.898784
Nuclear repulsion energy	115.570323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3685	17.64
2	A	3168	3148	13.32
3	A	3090	3071	6.81
4	A	3071	3052	10.77
5	A	2950	2932	38.65
6	A	2903	2885	52.55
7	A	1665	1654	2.65
8	A	1427	1418	2.04
9	A	1403	1394	12.67
10	A	1351	1343	6.63
11	A	1264	1257	0.85
12	A	1223	1216	25.13
13	A	1180	1173	30.44
14	A	1117	1110	11.40
15	A	1014	1008	96.73
16	A	977	971	23.98
17	A	928	922	16.50
18	A	919	914	29.15
19	A	892	886	0.19
20	A	630	626	6.22
21	A	433	431	3.54
22	A	319	317	9.08
23	A	244	243	102.92
24	A	108	107	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.455	0.291
C2	-0.669	-0.361	0.256
C3	-1.847	0.077	-0.221
O4	1.637	-0.304	-0.342
H5	0.427	1.428	-0.225
H6	0.858	0.668	1.351
H7	-0.584	-1.379	0.670
H8	-2.748	-0.551	-0.193
H9	-1.954	1.083	-0.652
H10	2.479	0.156	-0.176

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4993	2.5164	1.4419	1.1123	1.1143	2.2091	3.5170	2.7821	1.9710
C2	1.4993		1.3438	2.3837	2.1524	2.1424	1.1020	2.1346	2.1353	3.2195
C3	2.5164	1.3438		3.5071	2.6448	3.1835	2.1233	1.0979	1.1000	4.3268
O4	1.4419	2.3837	3.5071		2.1159	2.1021	2.6669	4.3943	3.8617	0.9731
H5	1.1123	2.1524	2.6448	2.1159		1.8015	3.1142	3.7404	2.4426	2.4148
H6	1.1143	2.1424	3.1835	2.1021	1.8015		2.5946	4.1070	3.4765	2.2852
H7	2.2091	1.1020	2.1233	2.6669	3.1142	2.5946		2.4725	3.1121	3.5284
H8	3.5170	2.1346	1.0979	4.3943	3.7404	4.1070	2.4725		1.8735	5.2739
H9	2.7821	2.1353	1.1000	3.8617	2.4426	3.4765	3.1121	1.8735		4.5532
H10	1.9710	3.2195	4.3268	0.9731	2.4148	2.2852	3.5284	5.2739	4.5532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.430	C1	C2	H7	115.408
C1	O4	H10	107.819	C2	C1	O4	108.264
C2	C1	H5	110.126	C2	C1	H6	109.224
C2	C3	H8	121.578	C2	C3	H9	121.469
C3	C2	H7	120.158	O4	C1	H5	111.215
O4	C1	H6	109.980	H5	C1	H6	108.016
H8	C3	H9	116.952

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

using model chemistry: PBEPBEultrafine/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	1.145
3	C	0.500
4	O	-0.444
5	H	-0.360
6	H	-0.243
7	H	-0.593
8	H	-0.456
9	H	-0.512
10	H	0.091

	x	y	z	Total
	0.304	1.264	0.868	1.563
CHELPG
AIM
ESP

	x	y	z
x	9.202	-0.182	0.581
y	-0.182	6.418	-0.198
z	0.581	-0.198	5.879

<r²>	94.553
(<r²>)^1/2	9.724

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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