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	hartrees
Energy at 0K	-192.886243
Energy at 298.15K	-192.892331
HF Energy	-192.886243
Nuclear repulsion energy	115.650108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3680	17.45
2	A	3173	3136	14.08
3	A	3096	3061	6.69
4	A	3081	3046	11.82
5	A	2949	2916	43.55
6	A	2905	2872	55.87
7	A	1669	1650	2.22
8	A	1456	1439	2.16
9	A	1419	1403	15.37
10	A	1365	1349	4.60
11	A	1270	1255	0.47
12	A	1234	1220	21.62
13	A	1185	1172	41.91
14	A	1125	1112	14.00
15	A	1020	1008	101.62
16	A	987	975	28.35
17	A	930	920	7.92
18	A	909	898	47.00
19	A	895	885	1.56
20	A	632	624	6.67
21	A	435	430	4.05
22	A	320	317	10.02
23	A	240	237	129.23
24	A	111	109	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.455	0.288
C2	-0.670	-0.364	0.255
C3	-1.848	0.077	-0.218
O4	1.639	-0.299	-0.344
H5	0.423	1.425	-0.224
H6	0.853	0.669	1.345
H7	-0.581	-1.378	0.665
H8	-2.747	-0.546	-0.190
H9	-1.954	1.080	-0.647
H10	2.486	0.137	-0.141

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5004	2.5155	1.4397	1.1092	1.1112	2.2058	3.5134	2.7782	1.9720
C2	1.5004		1.3435	2.3861	2.1499	2.1388	1.0978	2.1317	2.1317	3.2196
C3	2.5155	1.3435		3.5091	2.6406	3.1763	2.1217	1.0939	1.0961	4.3347
O4	1.4397	2.3861	3.5091		2.1128	2.0995	2.6667	4.3953	3.8596	0.9741
H5	1.1092	2.1499	2.6406	2.1128		1.7943	3.1071	3.7323	2.4379	2.4333
H6	1.1112	2.1388	3.1763	2.0995	1.7943		2.5899	4.0975	3.4658	2.2708
H7	2.2058	1.0978	2.1217	2.6667	3.1071	2.5899		2.4728	3.1059	3.5143
H8	3.5134	2.1317	1.0939	4.3953	3.7323	4.0975	2.4728		1.8659	5.2772
H9	2.7782	2.1317	1.0961	3.8596	2.4379	3.4658	3.1059	1.8659		4.5663
H10	1.9720	3.2196	4.3347	0.9741	2.4333	2.2708	3.5143	5.2772	4.5663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.296	C1	C2	H7	115.328
C1	O4	H10	108.013	C2	C1	O4	108.482
C2	C1	H5	110.043	C2	C1	H6	109.053
C2	C3	H8	121.655	C2	C3	H9	121.476
C3	C2	H7	120.371	O4	C1	H5	111.307
O4	C1	H6	110.110	H5	C1	H6	107.822
H8	C3	H9	116.869

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.395
2	C	0.145
3	C	-0.380
4	O	-0.472
5	H	0.146
6	H	0.155
7	H	0.159
8	H	0.155
9	H	0.148
10	H	0.340

	x	y	z	Total
	0.351	1.391	1.044	1.774
CHELPG
AIM
ESP

	x	y	z
x	8.599	-0.271	0.683
y	-0.271	5.797	-0.257
z	0.683	-0.257	5.270

<r²>	94.472
(<r²>)^1/2	9.720

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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