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	hartrees
Energy at 0K	-193.056175
Energy at 298.15K	-193.062396
HF Energy	-192.790017
Nuclear repulsion energy	116.832672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3685	30.16
2	A	3241	3110	11.75
3	A	3175	3046	3.96
4	A	3156	3028	10.42
5	A	3047	2924	33.66
6	A	3008	2886	47.68
7	A	1713	1643	2.19
8	A	1526	1464	2.00
9	A	1481	1421	14.64
10	A	1429	1371	6.06
11	A	1322	1268	0.22
12	A	1285	1233	12.14
13	A	1240	1190	50.36
14	A	1169	1121	15.50
15	A	1053	1010	93.38
16	A	1036	994	20.14
17	A	976	936	21.51
18	A	965	926	31.08
19	A	927	889	0.78
20	A	662	635	6.06
21	A	447	429	3.46
22	A	336	322	10.42
23	A	233	224	110.61
24	A	115	110	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.582	0.451	0.294
C2	-0.669	-0.359	0.260
C3	-1.825	0.078	-0.224
O4	1.620	-0.300	-0.341
H5	0.423	1.405	-0.213
H6	0.856	0.658	1.334
H7	-0.592	-1.357	0.672
H8	-2.713	-0.535	-0.204
H9	-1.917	1.066	-0.652
H10	2.456	0.149	-0.196

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4905	2.4905	1.4296	1.0928	1.0945	2.1882	3.4756	2.7429	1.9600
C2	1.4905		1.3275	2.3667	2.1284	2.1239	1.0825	2.1038	2.1031	3.1983
C3	2.4905	1.3275		3.4676	2.6112	3.1541	2.0937	1.0793	1.0812	4.2817
O4	1.4296	2.3667	3.4676		2.0874	2.0749	2.6518	4.3414	3.8049	0.9603
H5	1.0928	2.1284	2.6112	2.0874		1.7714	3.0733	3.6884	2.4058	2.3895
H6	1.0945	2.1239	3.1541	2.0749	1.7714		2.5673	4.0650	3.4352	2.2712
H7	2.1882	1.0825	2.0937	2.6518	3.0733	2.5673		2.4382	3.0634	3.5083
H8	3.4756	2.1038	1.0793	4.3414	3.6884	4.0650	2.4382		1.8435	5.2142
H9	2.7429	2.1031	1.0812	3.8049	2.4058	3.4352	3.0634	1.8435		4.4918
H10	1.9600	3.1983	4.2817	0.9603	2.3895	2.2712	3.5083	5.2142	4.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.099	C1	C2	H7	115.605
C1	O4	H10	108.604	C2	C1	O4	108.267
C2	C1	H5	110.000	C2	C1	H6	109.535
C2	C3	H8	121.543	C2	C3	H9	121.317
C3	C2	H7	120.293	O4	C1	H5	110.996
O4	C1	H6	109.868	H5	C1	H6	108.166
H8	C3	H9	117.141

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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