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	hartrees
Energy at 0K	-190.571889
Energy at 298.15K	-190.577904
HF Energy	-190.571889
Nuclear repulsion energy	114.403578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3302	39.15
2	A	3566	3156	0.02
3	A	3467	3068	2.46
4	A	3412	3020	17.22
5	A	3340	2955	14.07
6	A	3234	2862	13.18
7	A	1869	1654	0.19
8	A	1672	1480	0.70
9	A	1617	1431	9.15
10	A	1562	1383	3.02
11	A	1408	1246	1.60
12	A	1373	1215	30.36
13	A	1306	1156	6.27
14	A	1205	1067	2.43
15	A	1156	1023	8.03
16	A	1111	983	9.11
17	A	1020	903	2.78
18	A	1007	891	18.38
19	A	970	858	3.11
20	A	677	599	2.16
21	A	442	391	1.64
22	A	328	290	9.08
23	A	313	277	65.97
24	A	88	78	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.599	0.462	0.296
C2	-0.696	-0.357	0.274
C3	-1.849	0.078	-0.235
O4	1.656	-0.337	-0.340
H5	0.430	1.431	-0.225
H6	0.858	0.700	1.357
H7	-0.625	-1.359	0.720
H8	-2.757	-0.536	-0.218
H9	-1.945	1.071	-0.688
H10	2.461	0.290	-0.237

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5323	2.5349	1.4694	1.1140	1.1175	2.2346	3.5388	2.7952	1.9440
C2	1.5323		1.3336	2.4310	2.1713	2.1690	1.0994	2.1264	2.1271	3.2628
C3	2.5349	1.3336		3.5315	2.6511	3.2018	2.1157	1.0956	1.0960	4.3155
O4	1.4694	2.4310	3.5315		2.1545	2.1430	2.7152	4.4190	3.8819	1.0254
H5	1.1140	2.1713	2.6511	2.1545		1.7947	3.1294	3.7452	2.4462	2.3294
H6	1.1175	2.1690	3.2018	2.1430	1.7947		2.6164	4.1323	3.4893	2.2974
H7	2.2346	1.0994	2.1157	2.7152	3.1294	2.6164		2.4705	3.1035	3.6275
H8	3.5388	2.1264	1.0956	4.4190	3.7452	4.1323	2.4705		1.8609	5.2827
H9	2.7952	2.1271	1.0960	3.8819	2.4462	3.4893	3.1035	1.8609		4.4970
H10	1.9440	3.2628	4.3155	1.0254	2.3294	2.2974	3.6275	5.2827	4.4970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.238	C1	C2	H7	115.239
C1	O4	H10	100.877	C2	C1	O4	108.151
C2	C1	H5	109.252	C2	C1	H6	108.874
C2	C3	H8	121.870	C2	C3	H9	121.901
C3	C2	H7	120.523	O4	C1	H5	112.293
O4	C1	H6	111.142	H5	C1	H6	107.073
H8	C3	H9	116.228

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

using model chemistry: B3PW91/STO-3G

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	-0.065
2	C	-0.077
3	C	-0.168
4	O	-0.242
5	H	0.069
6	H	0.070
7	H	0.084
8	H	0.082
9	H	0.078
10	H	0.169

	x	y	z	Total
	0.289	1.219	0.607	1.392
CHELPG
AIM
ESP

	x	y	z
x	4.638	-0.017	0.549
y	-0.017	2.516	-0.375
z	0.549	-0.375	1.721

<r²>	94.244
(<r²>)^1/2	9.708

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

using model chemistry: B3PW91/STO-3G

States and conformations

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