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	hartrees
Energy at 0K	-190.515418
Energy at 298.15K	-190.521266
HF Energy	-190.515418
Nuclear repulsion energy	112.967492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3215	57.86
2	A	3437	3180	0.55
3	A	3336	3087	2.30
4	A	3289	3043	9.44
5	A	3183	2945	21.75
6	A	3085	2854	19.41
7	A	1775	1642	0.21
8	A	1619	1498	0.72
9	A	1553	1437	8.13
10	A	1515	1401	4.24
11	A	1365	1263	0.65
12	A	1321	1223	27.79
13	A	1249	1156	5.11
14	A	1158	1071	1.46
15	A	1070	990	1.77
16	A	1052	974	17.22
17	A	976	903	0.50
18	A	949	878	17.76
19	A	926	856	2.97
20	A	645	597	1.96
21	A	423	392	1.21
22	A	314	291	5.44
23	A	289	268	58.06
24	A	85	78	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.606	0.475	0.306
C2	-0.706	-0.349	0.299
C3	-1.863	0.072	-0.251
O4	1.667	-0.352	-0.355
H5	0.436	1.453	-0.224
H6	0.884	0.717	1.372
H7	-0.644	-1.342	0.788
H8	-2.780	-0.544	-0.225
H9	-1.950	1.056	-0.747
H10	2.490	0.286	-0.248

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5492	2.5634	1.4991	1.1247	1.1281	2.2577	3.5755	2.8249	1.9727
C2	1.5492		1.3493	2.4613	2.1964	2.1945	1.1085	2.1482	2.1486	3.3036
C3	2.5634	1.3493		3.5577	2.6825	3.2558	2.1370	1.1045	1.1049	4.3587
O4	1.4991	2.4613	3.5577		2.1890	2.1765	2.7617	4.4533	3.9017	1.0467
H5	1.1247	2.1964	2.6825	2.1890		1.8133	3.1625	3.7855	2.4753	2.3622
H6	1.1281	2.1945	3.2558	2.1765	1.8133		2.6298	4.1911	3.5553	2.3211
H7	2.2577	1.1085	2.1370	2.7617	3.1625	2.6298		2.4950	3.1323	3.6803
H8	3.5755	2.1482	1.1045	4.4533	3.7855	4.1911	2.4950		1.8760	5.3348
H9	2.8249	2.1486	1.1049	3.9017	2.4753	3.5553	3.1323	1.8760		4.5339
H10	1.9727	3.3036	4.3587	1.0467	2.3622	2.3211	3.6803	5.3348	4.5339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.210	C1	C2	H7	115.311
C1	O4	H10	100.069	C2	C1	O4	107.681
C2	C1	H5	109.428	C2	C1	H6	109.094
C2	C3	H8	121.882	C2	C3	H9	121.890
C3	C2	H7	120.480	O4	C1	H5	112.299
O4	C1	H6	111.094	H5	C1	H6	107.208
H8	C3	H9	116.227

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

using model chemistry: BLYP/STO-3G

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	-0.061
2	C	-0.072
3	C	-0.155
4	O	-0.216
5	H	0.063
6	H	0.064
7	H	0.077
8	H	0.076
9	H	0.073
10	H	0.152

	x	y	z	Total
	0.284	1.127	0.564	1.292
CHELPG
AIM
ESP

	x	y	z
x	4.927	0.032	0.568
y	0.032	2.596	-0.393
z	0.568	-0.393	1.854

<r²>	96.021
(<r²>)^1/2	9.799

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

using model chemistry: BLYP/STO-3G

States and conformations

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