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	hartrees
Energy at 0K	-190.849513
Energy at 298.15K	-190.855928
HF Energy	-190.849513
Nuclear repulsion energy	116.590721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3494	9.98
2	A	3392	3062	19.14
3	A	3353	3026	1.74
4	A	3312	2990	10.09
5	A	3211	2898	52.56
6	A	3169	2860	52.60
7	A	1864	1683	2.73
8	A	1691	1526	0.69
9	A	1622	1464	10.74
10	A	1568	1415	8.81
11	A	1448	1307	0.07
12	A	1387	1252	8.76
13	A	1347	1215	83.00
14	A	1250	1128	17.88
15	A	1167	1053	2.03
16	A	1125	1015	19.31
17	A	1114	1006	129.75
18	A	1078	973	17.12
19	A	969	875	8.39
20	A	694	626	6.41
21	A	498	449	5.55
22	A	341	308	14.12
23	A	278	251	179.76
24	A	103	93	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.568	0.501	0.216
C2	-0.664	-0.358	0.205
C3	-1.854	0.051	-0.173
O4	1.657	-0.328	-0.248
H5	0.429	1.372	-0.416
H6	0.760	0.845	1.229
H7	-0.504	-1.360	0.557
H8	-2.711	-0.594	-0.136
H9	-2.025	1.046	-0.540
H10	2.495	0.150	-0.196

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5022	2.4941	1.4455	1.0845	1.0869	2.1744	3.4745	2.7557	2.0016
C2	1.5022		1.3142	2.3653	2.1389	2.1266	1.0735	2.0882	2.0935	3.2247
C3	2.4941	1.3142		3.5328	2.6493	3.0704	2.0851	1.0728	1.0748	4.3504
O4	1.4455	2.3653	3.5328		2.1037	2.0885	2.5262	4.3775	3.9417	0.9659
H5	1.0845	2.1389	2.6493	2.1037		1.7588	3.0461	3.7152	2.4793	2.4097
H6	1.0869	2.1266	3.0704	2.0885	1.7588		2.6282	3.9968	3.3056	2.3504
H7	2.1744	1.0735	2.0851	2.5262	3.0461	2.6282		2.4367	3.0513	3.4407
H8	3.4745	2.0882	1.0728	4.3775	3.7152	3.9968	2.4367		1.8233	5.2589
H9	2.7557	2.0935	1.0748	3.9417	2.4793	3.3056	3.0513	1.8233		4.6211
H10	2.0016	3.2247	4.3504	0.9659	2.4097	2.3504	3.4407	5.2589	4.6211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.502	C1	C2	H7	114.140
C1	O4	H10	110.629	C2	C1	O4	106.708
C2	C1	H5	110.518	C2	C1	H6	109.392
C2	C3	H8	121.718	C2	C3	H9	122.074
C3	C2	H7	121.348	O4	C1	H5	111.708
O4	C1	H6	110.316	H5	C1	H6	108.188
H8	C3	H9	116.208

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

using model chemistry: HF/3-21G*

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	-0.120
2	C	-0.221
3	C	-0.424
4	O	-0.678
5	H	0.197
6	H	0.200
7	H	0.248
8	H	0.217
9	H	0.205
10	H	0.375

	x	y	z	Total
	0.311	1.834	0.782	2.018
CHELPG
AIM
ESP

	x	y	z
x	6.901	-0.224	0.769
y	-0.224	4.158	-0.499
z	0.769	-0.499	2.770

<r²>	93.480
(<r²>)^1/2	9.669

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

using model chemistry: HF/3-21G*

States and conformations

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