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	hartrees
Energy at 0K	-193.023545
Energy at 298.15K	-193.029840
HF Energy	-193.023545
Nuclear repulsion energy	116.775975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3716	27.72
2	A	3272	3110	12.89
3	A	3193	3035	4.69
4	A	3177	3020	8.74
5	A	3054	2902	56.12
6	A	3015	2866	54.19
7	A	1775	1687	1.03
8	A	1530	1454	2.17
9	A	1491	1417	15.99
10	A	1436	1365	5.43
11	A	1316	1251	1.66
12	A	1286	1222	24.58
13	A	1252	1190	69.70
14	A	1169	1111	22.05
15	A	1134	1078	76.15
16	A	1048	996	9.48
17	A	985	936	33.24
18	A	976	928	18.05
19	A	934	887	2.31
20	A	665	632	4.17
21	A	458	435	4.34
22	A	341	324	10.00
23	A	268	255	133.24
24	A	125	119	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.456	0.268
C2	-0.665	-0.368	0.234
C3	-1.838	0.077	-0.202
O4	1.630	-0.304	-0.312
H5	0.419	1.403	-0.268
H6	0.822	0.706	1.314
H7	-0.561	-1.382	0.616
H8	-2.727	-0.543	-0.180
H9	-1.948	1.083	-0.599
H10	2.457	0.172	-0.182

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4983	2.4974	1.4159	1.1003	1.1019	2.1939	3.4892	2.7504	1.9452
C2	1.4983		1.3276	2.3603	2.1361	2.1290	1.0884	2.1104	2.1081	3.1954
C3	2.4974	1.3276		3.4905	2.6183	3.1256	2.1040	1.0846	1.0869	4.2955
O4	1.4159	2.3603	3.4905		2.0930	2.0780	2.6121	4.3660	3.8486	0.9625
H5	1.1003	2.1361	2.6183	2.0930		1.7756	3.0813	3.7007	2.4119	2.3820
H6	1.1019	2.1290	3.1256	2.0780	1.7756		2.5994	4.0485	3.3879	2.2797
H7	2.1939	1.0884	2.1040	2.6121	3.0813	2.5994		2.4555	3.0780	3.4865
H8	3.4892	2.1104	1.0846	4.3660	3.7007	4.0485	2.4555		1.8509	5.2330
H9	2.7504	2.1081	1.0869	3.8486	2.4119	3.3879	3.0780	1.8509		4.5176
H10	1.9452	3.1954	4.2955	0.9625	2.3820	2.2797	3.4865	5.2330	4.5176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.088	C1	C2	H7	115.102
C1	O4	H10	108.237	C2	C1	O4	108.146
C2	C1	H5	109.625	C2	C1	H6	108.974
C2	C3	H8	121.740	C2	C3	H9	121.323
C3	C2	H7	120.801	O4	C1	H5	111.964
O4	C1	H6	110.627	H5	C1	H6	107.469
H8	C3	H9	116.937

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

using model chemistry: M06-2X/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	-0.008
2	C	-0.055
3	C	-0.280
4	O	-0.567
5	H	0.102
6	H	0.109
7	H	0.129
8	H	0.125
9	H	0.115
10	H	0.329

	x	y	z	Total
	0.416	1.367	0.830	1.652
CHELPG
AIM
ESP

	x	y	z
x	7.197	-0.126	0.792
y	-0.126	4.788	-0.497
z	0.792	-0.497	3.582

<r²>	92.549
(<r²>)^1/2	9.620

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

using model chemistry: M06-2X/6-31G**

States and conformations

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