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	hartrees
Energy at 0K	-192.879129
Energy at 298.15K	-192.885234
HF Energy	-192.879129
Nuclear repulsion energy	115.987153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3683	11.62
2	A	3168	3135	13.43
3	A	3092	3060	5.68
4	A	3078	3046	11.74
5	A	2913	2883	53.60
6	A	2876	2846	56.08
7	A	1674	1657	1.66
8	A	1453	1438	1.96
9	A	1424	1409	11.96
10	A	1377	1363	6.48
11	A	1270	1257	1.24
12	A	1236	1223	35.48
13	A	1192	1180	27.41
14	A	1125	1113	8.12
15	A	1041	1030	86.73
16	A	1002	991	19.17
17	A	933	924	5.27
18	A	911	902	29.45
19	A	893	884	0.97
20	A	633	626	4.69
21	A	435	431	3.56
22	A	313	310	7.10
23	A	243	241	101.02
24	A	115	114	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.458	0.270
C2	-0.667	-0.361	0.244
C3	-1.849	0.072	-0.208
O4	1.639	-0.306	-0.327
H5	0.421	1.421	-0.257
H6	0.835	0.705	1.327
H7	-0.564	-1.376	0.647
H8	-2.745	-0.551	-0.173
H9	-1.966	1.078	-0.626
H10	2.469	0.160	-0.138

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5000	2.5136	1.4293	1.1110	1.1132	2.1985	3.5114	2.7775	1.9468
C2	1.5000		1.3371	2.3769	2.1478	2.1369	1.0967	2.1278	2.1247	3.2025
C3	2.5136	1.3371		3.5102	2.6402	3.1557	2.1169	1.0927	1.0948	4.3190
O4	1.4293	2.3769	3.5102		2.1148	2.0988	2.6356	4.3939	3.8732	0.9705
H5	1.1110	2.1478	2.6402	2.1148		1.7875	3.1002	3.7309	2.4394	2.4081
H6	1.1132	2.1369	3.1557	2.0988	1.7875		2.5976	4.0799	3.4348	2.2614
H7	2.1985	1.0967	2.1169	2.6356	3.1002	2.5976		2.4727	3.0998	3.4892
H8	3.5114	2.1278	1.0927	4.3939	3.7309	4.0799	2.4727		1.8612	5.2627
H9	2.7775	2.1247	1.0948	3.8732	2.4394	3.4348	3.0998	1.8612		4.5551
H10	1.9468	3.2025	4.3190	0.9705	2.4081	2.2614	3.4892	5.2627	4.5551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.639	C1	C2	H7	114.808
C1	O4	H10	106.872	C2	C1	O4	108.449
C2	C1	H5	109.793	C2	C1	H6	108.821
C2	C3	H8	121.933	C2	C3	H9	121.454
C3	C2	H7	120.547	O4	C1	H5	112.105
O4	C1	H6	110.665	H5	C1	H6	106.959
H8	C3	H9	116.611

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.152
2	C	0.044
3	C	-0.329
4	O	-0.393
5	H	0.099
6	H	0.105
7	H	0.104
8	H	0.123
9	H	0.115
10	H	0.285

	x	y	z	Total
	0.453	1.120	0.800	1.449
CHELPG
AIM
ESP

	x	y	z
x	7.848	-0.036	0.762
y	-0.036	5.150	-0.441
z	0.762	-0.441	4.077

<r²>	93.545
(<r²>)^1/2	9.672

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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