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	hartrees
Energy at 0K	-117.845651
Energy at 298.15K
HF Energy	-117.665329
Nuclear repulsion energy	70.999518

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'	3244	3099	16.86	65.42	0.59	0.74
2	A'	3165	3024	5.62	171.65	0.15	0.26
3	A'	3156	3016	23.90	18.30	0.41	0.58
4	A'	3125	2985	11.09	81.86	0.71	0.83
5	A'	3046	2911	22.63	180.90	0.02	0.05
6	A'	1714	1638	12.56	14.88	0.08	0.15
7	A'	1511	1443	14.04	6.76	0.62	0.77
8	A'	1465	1400	0.88	17.71	0.55	0.71
9	A'	1421	1357	1.72	2.66	0.68	0.81
10	A'	1337	1278	0.07	17.32	0.36	0.53
11	A'	1202	1149	0.25	1.47	0.73	0.84
12	A'	955	912	3.35	0.14	0.60	0.75
13	A'	936	894	2.71	5.97	0.11	0.20
14	A'	427	408	0.99	1.64	0.43	0.60
15	A"	3095	2957	18.88	84.96	0.75	0.86
16	A"	1497	1430	6.53	6.92	0.75	0.86
17	A"	1083	1034	2.65	0.80	0.75	0.86
18	A"	1038	992	11.66	0.45	0.75	0.86
19	A"	953	911	42.97	1.30	0.75	0.86
20	A"	597	571	11.51	4.89	0.75	0.86
21	A"	209	200	0.40	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.499	0.000
C2	0.000	0.474	0.000
C3	1.286	0.144	0.000
H4	1.601	-0.890	0.000
H5	2.061	0.895	0.000
H6	-0.269	1.523	0.000
H7	-0.773	-1.525	0.000
H8	-1.769	-0.360	0.875
H9	-1.769	-0.360	-0.875

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4945	2.5044	2.7625	3.4861	2.2001	1.0877	1.0902	1.0902
C2	1.4945		1.3281	2.1033	2.1038	1.0829	2.1438	2.1427	2.1427
C3	2.5044	1.3281		1.0809	1.0789	2.0784	2.6510	3.2180	3.2180
H4	2.7625	2.1033	1.0809		1.8432	3.0527	2.4573	3.5218	3.5218
H5	3.4861	2.1038	1.0789	1.8432		2.4131	3.7269	4.1245	4.1245
H6	2.2001	1.0829	2.0784	3.0527	2.4131		3.0902	2.5621	2.5621
H7	1.0877	2.1438	2.6510	2.4573	3.7269	3.0902		1.7654	1.7654
H8	1.0902	2.1427	3.2180	3.5218	4.1245	2.5621	1.7654		1.7501
H9	1.0902	2.1427	3.2180	3.5218	4.1245	2.5621	1.7654	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.954	C1	C2	H6	116.301
C2	C1	H7	111.268	C2	C1	H8	111.019
C2	C1	H9	111.019	C2	C3	H4	121.306
C2	C3	H5	121.518	C3	C2	H6	118.745
H4	C3	H5	117.176	H7	C1	H8	108.304
H7	C1	H9	108.304	H8	C1	H9	106.760

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	-0.298
2	C	-0.084
3	C	-0.313
4	H	0.120
5	H	0.125
6	H	0.131
7	H	0.103
8	H	0.108
9	H	0.108

	x	y	z	Total
	-0.377	-0.033	0.000	0.378
CHELPG
AIM
ESP

	x	y	z
x	7.231	0.006	-0.001
y	0.006	5.106	0.000
z	-0.001	0.000	3.855

<r²>	54.970
(<r²>)^1/2	7.414

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)