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	hartrees
Energy at 0K	-191.937066
Energy at 298.15K	-191.943529
HF Energy	-191.937066
Nuclear repulsion energy	117.234538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	3771	58.69
2	A	3386	3075	19.03
3	A	3322	3016	6.86
4	A	3295	2992	14.21
5	A	3188	2895	62.59
6	A	3141	2852	73.93
7	A	1870	1698	1.99
8	A	1622	1473	0.80
9	A	1591	1445	25.17
10	A	1530	1389	6.07
11	A	1405	1275	2.38
12	A	1377	1250	31.04
13	A	1345	1221	99.65
14	A	1247	1132	27.04
15	A	1185	1076	73.27
16	A	1122	1019	8.75
17	A	1063	965	46.80
18	A	1044	948	7.12
19	A	979	889	2.38
20	A	704	639	5.61
21	A	479	435	3.95
22	A	356	323	11.08
23	A	284	258	130.98
24	A	122	111	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.592	0.450	0.273
C2	-0.668	-0.361	0.235
C3	-1.833	0.079	-0.204
O4	1.622	-0.302	-0.314
H5	0.442	1.400	-0.251
H6	0.838	0.682	1.317
H7	-0.575	-1.372	0.618
H8	-2.718	-0.545	-0.182
H9	-1.952	1.080	-0.604
H10	2.441	0.158	-0.209

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4992	2.4998	1.4038	1.0946	1.0969	2.1919	3.4866	2.7639	1.9331
C2	1.4992		1.3210	2.3557	2.1373	2.1268	1.0855	2.1003	2.1049	3.1833
C3	2.4998	1.3210		3.4780	2.6312	3.1322	2.0897	1.0829	1.0846	4.2753
O4	1.4038	2.3557	3.4780		2.0713	2.0596	2.6161	4.3490	3.8428	0.9450
H5	1.0946	2.1373	2.6312	2.0713		1.7692	3.0780	3.7111	2.4408	2.3540
H6	1.0969	2.1268	3.1322	2.0596	1.7692		2.5889	4.0490	3.4104	2.2747
H7	2.1919	1.0855	2.0897	2.6161	3.0780	2.5889		2.4327	3.0670	3.4820
H8	3.4866	2.1003	1.0829	4.3490	3.7111	4.0490	2.4327		1.8457	5.2071
H9	2.7639	2.1049	1.0846	3.8428	2.4408	3.4104	3.0670	1.8457		4.5064
H10	1.9331	3.1833	4.2753	0.9450	2.3540	2.2747	3.4820	5.2071	4.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.726	C1	C2	H7	115.056
C1	O4	H10	109.218	C2	C1	O4	108.436
C2	C1	H5	109.991	C2	C1	H6	109.027
C2	C3	H8	121.468	C2	C3	H9	121.779
C3	C2	H7	120.213	O4	C1	H5	111.403
O4	C1	H6	110.295	H5	C1	H6	107.665
H8	C3	H9	116.753

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

using model chemistry: HF/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	0.242
2	C	-0.159
3	C	-0.025
4	O	-0.362
5	H	0.013
6	H	0.022
7	H	0.034
8	H	0.047
9	H	0.036
10	H	0.153

	x	y	z	Total
	0.436	1.426	0.825	1.704
CHELPG
AIM
ESP

	x	y	z
x	7.255	-0.255	0.844
y	-0.255	4.721	-0.496
z	0.844	-0.496	3.688

<r²>	92.397
(<r²>)^1/2	9.612

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

using model chemistry: HF/cc-pVDZ

States and conformations

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