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	hartrees
Energy at 0K	-192.956172
Energy at 298.15K	-192.962433
HF Energy	-192.956172
Nuclear repulsion energy	116.952640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3727	29.90
2	A	3243	3112	11.40
3	A	3172	3044	5.84
4	A	3152	3025	9.07
5	A	3032	2909	43.62
6	A	2988	2868	52.48
7	A	1737	1666	2.44
8	A	1506	1445	3.31
9	A	1474	1414	16.59
10	A	1422	1365	2.29
11	A	1317	1264	1.02
12	A	1285	1233	19.48
13	A	1238	1188	55.79
14	A	1167	1120	15.90
15	A	1088	1044	97.65
16	A	1042	1000	14.59
17	A	971	932	29.34
18	A	961	922	29.67
19	A	926	889	2.22
20	A	664	637	6.25
21	A	450	432	3.86
22	A	334	321	10.60
23	A	259	249	131.54
24	A	119	114	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.446	0.285
C2	-0.667	-0.361	0.248
C3	-1.828	0.078	-0.215
O4	1.622	-0.294	-0.338
H5	0.418	1.410	-0.216
H6	0.839	0.654	1.335
H7	-0.579	-1.368	0.649
H8	-2.719	-0.538	-0.192
H9	-1.931	1.075	-0.633
H10	2.456	0.142	-0.152

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4896	2.4908	1.4184	1.0986	1.1008	2.1860	3.4799	2.7510	1.9460
C2	1.4896		1.3248	2.3636	2.1281	2.1171	1.0875	2.1063	2.1070	3.1887
C3	2.4908	1.3248		3.4720	2.6110	3.1381	2.0972	1.0840	1.0862	4.2851
O4	1.4184	2.3636	3.4720		2.0895	2.0764	2.6407	4.3503	3.8195	0.9598
H5	1.0986	2.1281	2.6110	2.0895		1.7760	3.0757	3.6930	2.4097	2.4008
H6	1.1008	2.1171	3.1381	2.0764	1.7760		2.5639	4.0517	3.4247	2.2558
H7	2.1860	1.0875	2.0972	2.6407	3.0757	2.5639		2.4444	3.0731	3.4839
H8	3.4799	2.1063	1.0840	4.3503	3.6930	4.0517	2.4444		1.8491	5.2201
H9	2.7510	2.1070	1.0862	3.8195	2.4097	3.4247	3.0731	1.8491		4.5116
H10	1.9460	3.1887	4.2851	0.9598	2.4008	2.2558	3.4839	5.2201	4.5116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.396	C1	C2	H7	115.152
C1	O4	H10	108.270	C2	C1	O4	108.709
C2	C1	H5	109.694	C2	C1	H6	108.697
C2	C3	H8	121.624	C2	C3	H9	121.513
C3	C2	H7	120.447	O4	C1	H5	111.601
O4	C1	H6	110.388	H5	C1	H6	107.709
H8	C3	H9	116.863

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

using model chemistry: PBE1PBE/TZVP

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	-0.171
2	C	-0.048
3	C	-0.284
4	O	-0.359
5	H	0.107
6	H	0.110
7	H	0.139
8	H	0.120
9	H	0.121
10	H	0.265

	x	y	z	Total
	0.421	1.370	0.984	1.738
CHELPG
AIM
ESP

	x	y	z
x	7.968	-0.247	0.736
y	-0.247	5.345	-0.334
z	0.736	-0.334	4.695

<r²>	92.499
(<r²>)^1/2	9.618

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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