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	hartrees
Energy at 0K	-190.422820
Energy at 298.15K	-190.428871
HF Energy	-190.422820
Nuclear repulsion energy	114.765109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3342	35.42
2	A	3598	3174	0.06
3	A	3499	3086	2.61
4	A	3442	3036	19.24
5	A	3375	2977	12.71
6	A	3268	2883	12.08
7	A	1892	1669	0.19
8	A	1684	1485	0.75
9	A	1632	1440	9.22
10	A	1572	1387	3.00
11	A	1417	1250	2.29
12	A	1384	1221	30.56
13	A	1318	1162	6.60
14	A	1216	1073	2.77
15	A	1181	1042	8.08
16	A	1122	990	8.36
17	A	1031	910	4.70
18	A	1019	899	16.98
19	A	981	865	3.10
20	A	684	603	2.19
21	A	447	394	1.79
22	A	330	291	12.98
23	A	318	281	64.07
24	A	89	78	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.597	0.460	0.292
C2	-0.692	-0.359	0.269
C3	-1.845	0.078	-0.231
O4	1.652	-0.334	-0.335
H5	0.427	1.426	-0.232
H6	0.851	0.703	1.351
H7	-0.617	-1.363	0.704
H8	-2.751	-0.535	-0.217
H9	-1.941	1.074	-0.673
H10	2.454	0.290	-0.235

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5279	2.5269	1.4624	1.1119	1.1153	2.2291	3.5296	2.7847	1.9378
C2	1.5279		1.3300	2.4214	2.1649	2.1636	1.0975	2.1219	2.1215	3.2520
C3	2.5269	1.3300		3.5235	2.6413	3.1876	2.1119	1.0936	1.0942	4.3045
O4	1.4624	2.4214	3.5235		2.1474	2.1357	2.6998	4.4092	3.8749	1.0212
H5	1.1119	2.1649	2.6413	2.1474		1.7912	3.1214	3.7335	2.4343	2.3237
H6	1.1153	2.1636	3.1876	2.1357	1.7912		2.6158	4.1184	3.4689	2.2927
H7	2.2291	1.0975	2.1119	2.6998	3.1214	2.6158		2.4670	3.0972	3.6123
H8	3.5296	2.1219	1.0936	4.4092	3.7335	4.1184	2.4670		1.8582	5.2698
H9	2.7847	2.1215	1.0942	3.8749	2.4343	3.4689	3.0972	1.8582		4.4863
H10	1.9378	3.2520	4.3045	1.0212	2.3237	2.2927	3.6123	5.2698	4.4863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.149	C1	C2	H7	115.237
C1	O4	H10	101.075	C2	C1	O4	108.126
C2	C1	H5	109.176	C2	C1	H6	108.874
C2	C3	H8	121.905	C2	C3	H9	121.812
C3	C2	H7	120.614	O4	C1	H5	112.351
O4	C1	H6	111.182	H5	C1	H6	107.072
H8	C3	H9	116.281

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

using model chemistry: PBE1PBE/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	-0.067
2	C	-0.078
3	C	-0.171
4	O	-0.245
5	H	0.071
6	H	0.072
7	H	0.085
8	H	0.083
9	H	0.080
10	H	0.171

	x	y	z	Total
	0.293	1.233	0.606	1.404
CHELPG
AIM
ESP

	x	y	z
x	4.565	-0.027	0.542
y	-0.027	2.496	-0.369
z	0.542	-0.369	1.687

<r²>	93.764
(<r²>)^1/2	9.683

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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