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	hartrees
Energy at 0K	-193.079708
Energy at 298.15K	-193.085946
HF Energy	-193.079708
Nuclear repulsion energy	116.715810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3680	9.57
2	A	3223	3103	21.19
3	A	3157	3040	8.79
4	A	3135	3018	16.11
5	A	3009	2897	58.32
6	A	2967	2857	66.97
7	A	1731	1666	2.34
8	A	1520	1463	2.23
9	A	1483	1427	12.59
10	A	1432	1379	4.31
11	A	1316	1267	1.96
12	A	1288	1239	32.98
13	A	1251	1204	61.48
14	A	1166	1123	14.42
15	A	1083	1042	88.92
16	A	1033	995	19.96
17	A	971	935	8.31
18	A	942	907	49.39
19	A	924	889	2.65
20	A	651	627	5.91
21	A	451	434	4.62
22	A	328	316	11.49
23	A	267	257	142.45
24	A	118	114	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.456	0.269
C2	-0.665	-0.359	0.240
C3	-1.839	0.073	-0.205
O4	1.631	-0.303	-0.320
H5	0.428	1.407	-0.261
H6	0.830	0.697	1.317
H7	-0.564	-1.369	0.634
H8	-2.726	-0.553	-0.174
H9	-1.964	1.072	-0.617
H10	2.462	0.151	-0.155

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4928	2.5001	1.4199	1.1001	1.1027	2.1872	3.4898	2.7681	1.9475
C2	1.4928		1.3278	2.3639	2.1365	2.1234	1.0889	2.1108	2.1136	3.1926
C3	2.5001	1.3278		3.4924	2.6315	3.1351	2.1000	1.0856	1.0876	4.3021
O4	1.4199	2.3639	3.4924		2.0919	2.0788	2.6195	4.3665	3.8600	0.9613
H5	1.1001	2.1365	2.6315	2.0919		1.7763	3.0808	3.7145	2.4415	2.3928
H6	1.1027	2.1234	3.1351	2.0788	1.7763		2.5835	4.0528	3.4183	2.2641
H7	2.1872	1.0889	2.1000	2.6195	3.0808	2.5835		2.4482	3.0792	3.4763
H8	3.4898	2.1108	1.0856	4.3665	3.7145	4.0528	2.4482		1.8483	5.2353
H9	2.7681	2.1136	1.0876	3.8600	2.4415	3.4183	3.0792	1.8483		4.5439
H10	1.9475	3.1926	4.3021	0.9613	2.3928	2.2641	3.4763	5.2353	4.5439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.739	C1	C2	H7	114.907
C1	O4	H10	108.200	C2	C1	O4	108.475
C2	C1	H5	110.047	C2	C1	H6	108.860
C2	C3	H8	121.682	C2	C3	H9	121.788
C3	C2	H7	120.348	O4	C1	H5	111.587
O4	C1	H6	110.355	H5	C1	H6	107.485
H8	C3	H9	116.530

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

using model chemistry: B3PW91/6-311G*

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	-0.235
2	C	-0.179
3	C	-0.446
4	O	-0.571
5	H	0.200
6	H	0.200
7	H	0.210
8	H	0.219
9	H	0.211
10	H	0.390

	x	y	z	Total
	0.498	1.420	0.926	1.767
CHELPG
AIM
ESP

	x	y	z
x	7.626	-0.146	0.781
y	-0.146	4.986	-0.419
z	0.781	-0.419	3.965

<r²>	92.823
(<r²>)^1/2	9.634

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

using model chemistry: B3PW91/6-311G*

States and conformations

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