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	hartrees
Energy at 0K	-193.142539
Energy at 298.15K	-193.148753
HF Energy	-193.142539
Nuclear repulsion energy	117.036864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3724	33.85
2	A	3241	3106	11.36
3	A	3170	3037	5.01
4	A	3152	3020	9.72
5	A	3036	2909	35.79
6	A	2993	2868	48.02
7	A	1732	1659	2.93
8	A	1507	1444	2.69
9	A	1472	1410	15.77
10	A	1422	1362	5.28
11	A	1318	1263	0.54
12	A	1280	1226	16.19
13	A	1238	1186	50.67
14	A	1164	1116	14.88
15	A	1085	1039	100.38
16	A	1038	995	14.44
17	A	975	934	32.68
18	A	963	923	21.25
19	A	925	887	1.04
20	A	660	632	6.52
21	A	448	429	3.64
22	A	330	317	9.81
23	A	229	220	111.97
24	A	117	112	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.582	0.446	0.283
C2	-0.668	-0.363	0.245
C3	-1.828	0.079	-0.213
O4	1.624	-0.296	-0.330
H5	0.422	1.403	-0.225
H6	0.838	0.661	1.329
H7	-0.582	-1.371	0.638
H8	-2.717	-0.536	-0.192
H9	-1.931	1.077	-0.623
H10	2.455	0.154	-0.173

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4893	2.4878	1.4189	1.0954	1.0978	2.1869	3.4749	2.7450	1.9496
C2	1.4893		1.3234	2.3640	2.1279	2.1192	1.0851	2.1025	2.1029	3.1924
C3	2.4878	1.3234		3.4746	2.6109	3.1341	2.0924	1.0815	1.0836	4.2837
O4	1.4189	2.3640	3.4746		2.0836	2.0708	2.6387	4.3503	3.8222	0.9576
H5	1.0954	2.1279	2.6109	2.0836		1.7717	3.0738	3.6902	2.4089	2.3862
H6	1.0978	2.1192	3.1341	2.0708	1.7717		2.5735	4.0475	3.4133	2.2645
H7	2.1869	1.0851	2.0924	2.6387	3.0738	2.5735		2.4375	3.0659	3.4938
H8	3.4749	2.1025	1.0815	4.3503	3.6902	4.0475	2.4375		1.8456	5.2178
H9	2.7450	2.1029	1.0836	3.8222	2.4089	3.4133	3.0659	1.8456		4.5044
H10	1.9496	3.1924	4.2837	0.9576	2.3862	2.2645	3.4938	5.2178	4.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.277	C1	C2	H7	115.413
C1	O4	H10	108.681	C2	C1	O4	108.729
C2	C1	H5	109.888	C2	C1	H6	109.065
C2	C3	H8	121.585	C2	C3	H9	121.461
C3	C2	H7	120.305	O4	C1	H5	111.281
O4	C1	H6	110.085	H5	C1	H6	107.766
H8	C3	H9	116.953

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

using model chemistry: mPW1PW91/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	0.090
2	C	-0.209
3	C	-0.814
4	O	-0.463
5	H	0.177
6	H	0.228
7	H	0.326
8	H	0.329
9	H	0.228
10	H	0.109

	x	y	z	Total
	0.341	1.304	0.869	1.604
CHELPG
AIM
ESP

	x	y	z
x	8.516	-0.215	0.549
y	-0.215	5.997	-0.181
z	0.549	-0.181	5.528

<r²>	92.520
(<r²>)^1/2	9.619

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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