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	hartrees
Energy at 0K	-117.807680
Energy at 298.15K
HF Energy	-117.807680
Nuclear repulsion energy	69.958277

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'	3161	3137	34.74	68.01	0.62	0.77
2	A'	3077	3054	5.40	135.24	0.11	0.20
3	A'	3061	3038	49.81	24.73	0.32	0.48
4	A'	3035	3011	8.59	97.46	0.66	0.80
5	A'	2947	2925	33.36	159.71	0.04	0.08
6	A'	1671	1658	9.58	8.61	0.08	0.15
7	A'	1502	1491	10.89	18.63	0.72	0.84
8	A'	1453	1442	0.59	27.63	0.54	0.70
9	A'	1421	1410	2.22	16.58	0.58	0.73
10	A'	1325	1315	0.21	19.95	0.50	0.67
11	A'	1187	1178	0.85	4.96	0.74	0.85
12	A'	955	948	4.62	0.56	0.54	0.70
13	A'	908	901	1.94	4.38	0.22	0.35
14	A'	424	421	0.89	1.33	0.41	0.58
15	A"	2994	2971	34.35	103.74	0.75	0.86
16	A"	1489	1478	7.65	21.18	0.75	0.86
17	A"	1070	1062	0.01	0.61	0.75	0.86
18	A"	1010	1002	12.48	0.53	0.75	0.86
19	A"	925	918	44.83	0.36	0.75	0.86
20	A"	581	577	11.58	15.51	0.75	0.86
21	A"	201	199	0.60	2.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.151	-0.505	0.000
C2	0.000	0.480	0.000
C3	1.307	0.148	0.000
H4	1.635	-0.897	0.000
H5	2.096	0.905	0.000
H6	-0.280	1.542	0.000
H7	-0.791	-1.548	0.000
H8	-1.798	-0.366	0.887
H9	-1.798	-0.366	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5147	2.5432	2.8137	3.5397	2.2247	1.1030	1.1067	1.1067
C2	1.5147		1.3486	2.1378	2.1385	1.0990	2.1764	2.1762	2.1762
C3	2.5432	1.3486		1.0953	1.0934	2.1131	2.6978	3.2702	3.2702
H4	2.8137	2.1378	1.0953		1.8601	3.1019	2.5124	3.5859	3.5859
H5	3.5397	2.1385	1.0934	1.8601		2.4602	3.7883	4.1912	4.1912
H6	2.2247	1.0990	2.1131	3.1019	2.4602		3.1320	2.5947	2.5947
H7	1.1030	2.1764	2.6978	2.5124	3.7883	3.1320		1.7879	1.7879
H8	1.1067	2.1762	3.2702	3.5859	4.1912	2.5947	1.7879		1.7735
H9	1.1067	2.1762	3.2702	3.5859	4.1912	2.5947	1.7879	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.197	C1	C2	H6	115.769
C2	C1	H7	111.525	C2	C1	H8	111.278
C2	C1	H9	111.278	C2	C3	H4	121.691
C2	C3	H5	121.916	C3	C2	H6	119.034
H4	C3	H5	116.393	H7	C1	H8	108.021
H7	C1	H9	108.021	H8	C1	H9	106.501

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/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	-0.416
2	C	-0.016
3	C	-0.258
4	H	0.101
5	H	0.103
6	H	0.094
7	H	0.127
8	H	0.132
9	H	0.132

	x	y	z	Total
	-0.393	-0.024	0.000	0.394
CHELPG
AIM
ESP

	x	y	z
x	6.739	-0.054	0.000
y	-0.054	4.600	0.000
z	0.000	0.000	2.720

<r²>	56.077
(<r²>)^1/2	7.488

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)