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	hartrees
Energy at 0K	-35.541772
Energy at 298.15K	-35.548197
HF Energy	-35.541772
Nuclear repulsion energy	65.691420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4038	3684	18.29
2	A	3378	3083	36.93
3	A	3323	3032	7.62
4	A	3273	2986	15.71
5	A	3212	2931	59.67
6	A	3150	2874	73.22
7	A	1822	1662	3.04
8	A	1658	1513	1.29
9	A	1597	1457	24.68
10	A	1535	1400	8.26
11	A	1420	1295	0.45
12	A	1369	1250	8.12
13	A	1313	1198	71.64
14	A	1243	1134	52.90
15	A	1134	1035	21.24
16	A	1127	1028	82.61
17	A	1092	996	99.87
18	A	1053	961	8.11
19	A	979	894	3.18
20	A	704	643	7.00
21	A	477	435	5.12
22	A	352	321	16.37
23	A	267	244	210.29
24	A	108	99	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.580	0.483	0.264
C2	-0.672	-0.358	0.245
C3	-1.857	0.063	-0.207
O4	1.650	-0.314	-0.300
H5	0.441	1.395	-0.310
H6	0.832	0.753	1.289
H7	-0.557	-1.352	0.643
H8	-2.727	-0.570	-0.176
H9	-1.992	1.048	-0.626
H10	2.503	0.104	-0.233

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5080	2.5178	1.4478	1.0867	1.0892	2.1918	3.4981	2.7798	2.0219
C2	1.5080		1.3368	2.3854	2.1492	2.1409	1.0775	2.1082	2.1158	3.2441
C3	2.5178	1.3368		3.5285	2.6585	3.1538	2.1019	1.0759	1.0782	4.3608
O4	1.4478	2.3854	3.5285		2.0927	2.0806	2.6148	4.3858	3.9015	0.9526
H5	1.0867	2.1492	2.6585	2.0927		1.7667	3.0744	3.7302	2.4782	2.4336
H6	1.0892	2.1409	3.1538	2.0806	1.7667		2.6035	4.0693	3.4248	2.3512
H7	2.1918	1.0775	2.1019	2.6148	3.0744	2.6035		2.4476	3.0708	3.5005
H8	3.4981	2.1082	1.0759	4.3858	3.7302	4.0693	2.4476		1.8326	5.2735
H9	2.7798	2.1158	1.0782	3.9015	2.4782	3.4248	3.0708	1.8326		4.6097
H10	2.0219	3.2441	4.3608	0.9526	2.4336	2.3512	3.5005	5.2735	4.6097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.401	C1	C2	H7	114.915
C1	O4	H10	113.149	C2	C1	O4	107.589
C2	C1	H5	110.803	C2	C1	H6	109.984
C2	C3	H8	121.424	C2	C3	H9	121.982
C3	C2	H7	120.681	O4	C1	H5	110.511
O4	C1	H6	109.376	H5	C1	H6	108.567
H8	C3	H9	116.593

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

using model chemistry: HF/CEP-121G

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	-0.195
2	C	0.124
3	C	-0.428
4	O	-0.604
5	H	0.141
6	H	0.129
7	H	0.174
8	H	0.139
9	H	0.150
10	H	0.370

	x	y	z	Total
	0.366	1.945	1.035	2.234
CHELPG
AIM
ESP

	x	y	z
x	7.596	-0.408	0.853
y	-0.408	4.722	-0.426
z	0.853	-0.426	3.931

<r²>	79.076
(<r²>)^1/2	8.892

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

using model chemistry: HF/CEP-121G

States and conformations

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