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	hartrees
Energy at 0K	-193.094253
Energy at 298.15K	-193.100490
HF Energy	-193.094253
Nuclear repulsion energy	116.541493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3724	32.03
2	A	3262	3126	12.60
3	A	3188	3055	6.11
4	A	3164	3032	9.77
5	A	3054	2927	36.97
6	A	3003	2878	50.94
7	A	1736	1663	2.76
8	A	1487	1425	2.23
9	A	1461	1400	15.59
10	A	1407	1349	6.37
11	A	1310	1255	1.13
12	A	1271	1218	23.25
13	A	1234	1182	45.00
14	A	1158	1110	17.22
15	A	1086	1041	95.59
16	A	1024	981	15.36
17	A	972	931	37.36
18	A	961	921	14.43
19	A	923	884	0.63
20	A	654	627	6.18
21	A	448	429	3.74
22	A	330	316	9.75
23	A	258	247	112.85
24	A	114	109	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.450	0.284
C2	-0.666	-0.363	0.245
C3	-1.837	0.079	-0.213
O4	1.628	-0.300	-0.329
H5	0.428	1.411	-0.233
H6	0.843	0.668	1.336
H7	-0.578	-1.378	0.640
H8	-2.729	-0.545	-0.189
H9	-1.946	1.083	-0.625
H10	2.459	0.162	-0.192

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4933	2.5010	1.4229	1.1022	1.1045	2.1964	3.4935	2.7640	1.9541
C2	1.4933		1.3326	2.3656	2.1380	2.1283	1.0927	2.1162	2.1182	3.1987
C3	2.5010	1.3326		3.4876	2.6277	3.1507	2.1055	1.0891	1.0910	4.2969
O4	1.4229	2.3656	3.4876		2.0922	2.0798	2.6398	4.3663	3.8442	0.9604
H5	1.1022	2.1380	2.6277	2.0922		1.7846	3.0906	3.7143	2.4289	2.3851
H6	1.1045	2.1283	3.1507	2.0798	1.7846		2.5865	4.0691	3.4348	2.2809
H7	2.1964	1.0927	2.1055	2.6398	3.0906	2.5865		2.4508	3.0867	3.5053
H8	3.4935	2.1162	1.0891	4.3663	3.7143	4.0691	2.4508		1.8584	5.2361
H9	2.7640	2.1182	1.0910	3.8442	2.4289	3.4348	3.0867	1.8584		4.5217
H10	1.9541	3.1987	4.2969	0.9604	2.3851	2.2809	3.5053	5.2361	4.5217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.414	C1	C2	H7	115.412
C1	O4	H10	108.591	C2	C1	O4	108.401
C2	C1	H5	110.012	C2	C1	H6	109.104
C2	C3	H8	121.501	C2	C3	H9	121.541
C3	C2	H7	120.168	O4	C1	H5	111.263
O4	C1	H6	110.106	H5	C1	H6	107.934
H8	C3	H9	116.957

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

using model chemistry: mPW1PW91/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	0.776
2	C	0.902
3	C	0.390
4	O	-0.495
5	H	-0.279
6	H	-0.142
7	H	-0.486
8	H	-0.364
9	H	-0.408
10	H	0.106

	x	y	z	Total
	0.330	1.331	0.840	1.608
CHELPG
AIM
ESP

	x	y	z
x	8.602	-0.224	0.553
y	-0.224	6.027	-0.175
z	0.553	-0.175	5.559

<r²>	93.190
(<r²>)^1/2	9.653

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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