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	hartrees
Energy at 0K	-192.841106
Energy at 298.15K	-192.847350
HF Energy	-192.841106
Nuclear repulsion energy	115.963063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3540	4.34
2	A	3278	3136	19.93
3	A	3209	3070	5.97
4	A	3182	3044	10.23
5	A	3058	2925	54.02
6	A	3002	2872	55.39
7	A	1755	1679	1.68
8	A	1552	1485	1.85
9	A	1506	1441	12.21
10	A	1448	1385	3.92
11	A	1346	1288	0.06
12	A	1291	1235	20.75
13	A	1246	1192	36.19
14	A	1175	1124	18.79
15	A	1058	1012	10.66
16	A	1043	997	75.81
17	A	1001	957	77.42
18	A	987	944	18.31
19	A	941	900	1.56
20	A	661	633	6.00
21	A	460	440	5.19
22	A	327	313	12.63
23	A	264	252	178.16
24	A	108	103	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.572	0.478	0.259
C2	-0.664	-0.357	0.240
C3	-1.851	0.061	-0.204
O4	1.648	-0.317	-0.299
H5	0.416	1.404	-0.314
H6	0.811	0.764	1.297
H7	-0.541	-1.362	0.639
H8	-2.731	-0.572	-0.169
H9	-1.987	1.056	-0.621
H10	2.497	0.152	-0.207

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4922	2.5015	1.4497	1.0996	1.1026	2.1842	3.4922	2.7671	2.0071
C2	1.4922		1.3342	2.3744	2.1388	2.1329	1.0881	2.1177	2.1187	3.2327
C3	2.5015	1.3342		3.5204	2.6366	3.1350	2.1098	1.0848	1.0873	4.3487
O4	1.4497	2.3744	3.5204		2.1165	2.1015	2.6011	4.3883	3.8989	0.9741
H5	1.0996	2.1388	2.6366	2.1165		1.7778	3.0780	3.7183	2.4472	2.4313
H6	1.1026	2.1329	3.1350	2.1015	1.7778		2.6035	4.0589	3.4046	2.3405
H7	2.1842	1.0881	2.1098	2.6011	3.0780	2.6035		2.4641	3.0864	3.4981
H8	3.4922	2.1177	1.0848	4.3883	3.7183	4.0589	2.4641		1.8461	5.2779
H9	2.7671	2.1187	1.0873	3.8989	2.4472	3.4046	3.0864	1.8461		4.5930
H10	2.0071	3.2327	4.3487	0.9741	2.4313	2.3405	3.4981	5.2779	4.5930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.420	C1	C2	H7	114.762
C1	O4	H10	110.262	C2	C1	O4	107.619
C2	C1	H5	110.302	C2	C1	H6	109.652
C2	C3	H8	121.850	C2	C3	H9	121.747
C3	C2	H7	120.811	O4	C1	H5	111.507
O4	C1	H6	110.104	H5	C1	H6	107.658
H8	C3	H9	116.403

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

using model chemistry: HSEh1PBE/6-31G

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	-0.146
2	C	-0.058
3	C	-0.352
4	O	-0.626
5	H	0.159
6	H	0.163
7	H	0.176
8	H	0.160
9	H	0.152
10	H	0.373

	x	y	z	Total
	0.347	1.718	0.950	1.994
CHELPG
AIM
ESP

	x	y	z
x	7.299	-0.132	0.803
y	-0.132	4.584	-0.486
z	0.803	-0.486	3.306

<r²>	93.650
(<r²>)^1/2	9.677

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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