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	hartrees
Energy at 0K	-117.860201
Energy at 298.15K
HF Energy	-117.860201
Nuclear repulsion energy	70.238463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3122	3115	33.14	77.48	0.62	0.77
2	A'	3045	3037	5.54	164.66	0.14	0.25
3	A'	3037	3029	52.99	20.21	0.50	0.67
4	A'	3011	3003	10.13	110.67	0.66	0.80
5	A'	2938	2931	32.20	173.90	0.04	0.08
6	A'	1660	1655	12.46	11.70	0.08	0.14
7	A'	1477	1473	14.19	12.13	0.65	0.79
8	A'	1421	1418	1.02	23.38	0.55	0.71
9	A'	1387	1384	2.03	7.00	0.69	0.81
10	A'	1301	1298	0.15	18.26	0.41	0.58
11	A'	1165	1162	0.33	2.31	0.72	0.84
12	A'	933	930	3.58	0.22	0.72	0.84
13	A'	897	895	2.73	3.96	0.16	0.28
14	A'	418	417	0.95	1.61	0.42	0.60
15	A"	2973	2965	32.17	106.91	0.75	0.86
16	A"	1462	1459	8.08	12.28	0.75	0.86
17	A"	1044	1041	0.65	0.43	0.75	0.86
18	A"	994	992	15.02	0.52	0.75	0.86
19	A"	887	885	44.21	0.58	0.75	0.86
20	A"	569	568	13.21	8.87	0.75	0.86
21	A"	201	200	0.43	1.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.144	-0.509	0.000
C2	0.000	0.475	0.000
C3	1.300	0.155	0.000
H4	1.638	-0.886	0.000
H5	2.080	0.919	0.000
H6	-0.282	1.535	0.000
H7	-0.789	-1.550	0.000
H8	-1.791	-0.370	0.883
H9	-1.791	-0.370	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5092	2.5333	2.8077	3.5268	2.2183	1.0996	1.1030	1.1030
C2	1.5092		1.3391	2.1292	2.1273	1.0970	2.1725	2.1684	2.1684
C3	2.5333	1.3391		1.0938	1.0919	2.0997	2.6962	3.2577	3.2577
H4	2.8077	2.1292	1.0938		1.8580	3.0895	2.5158	3.5782	3.5782
H5	3.5268	2.1273	1.0919	1.8580		2.4415	3.7849	4.1750	4.1750
H6	2.2183	1.0970	2.0997	3.0895	2.4415		3.1256	2.5858	2.5858
H7	1.0996	2.1725	2.6962	2.5158	3.7849	3.1256		1.7817	1.7817
H8	1.1030	2.1684	3.2577	3.5782	4.1750	2.5858	1.7817		1.7653
H9	1.1030	2.1684	3.2577	3.5782	4.1750	2.5858	1.7817	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.495	C1	C2	H6	115.778
C2	C1	H7	111.812	C2	C1	H8	111.269
C2	C1	H9	111.269	C2	C3	H4	121.796
C2	C3	H5	121.773	C3	C2	H6	118.727
H4	C3	H5	116.431	H7	C1	H8	107.974
H7	C1	H9	107.974	H8	C1	H9	106.304

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/6-311G*

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	-0.617
2	C	-0.127
3	C	-0.403
4	H	0.180
5	H	0.186
6	H	0.171
7	H	0.200
8	H	0.205
9	H	0.205

	x	y	z	Total
	-0.365	-0.018	0.000	0.365
CHELPG
AIM
ESP

	x	y	z
x	7.247	0.009	0.000
y	0.009	4.990	0.000
z	0.000	0.000	3.390

<r²>	56.064
(<r²>)^1/2	7.488

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)