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	hartrees
Energy at 0K	-117.880640
Energy at 298.15K	-117.886199
HF Energy	-117.880640
Nuclear repulsion energy	70.419591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	19.37
2	A'	3054	3054	3.52
3	A'	3046	3046	33.71
4	A'	3016	3016	9.99
5	A'	2942	2942	25.37
6	A'	1650	1650	16.77
7	A'	1461	1461	14.28
8	A'	1417	1417	1.37
9	A'	1372	1372	1.87
10	A'	1300	1300	0.03
11	A'	1160	1160	0.38
12	A'	929	929	2.91
13	A'	894	894	3.66
14	A'	419	419	1.01
15	A"	2979	2979	18.21
16	A"	1445	1445	6.38
17	A"	1042	1042	2.96
18	A"	999	999	12.17
19	A"	912	912	42.97
20	A"	575	575	12.21
21	A"	203	203	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.143	-0.508	0.000
C2	0.000	0.474	0.000
C3	1.298	0.153	0.000
H4	1.631	-0.884	0.000
H5	2.075	0.915	0.000
H6	-0.281	1.530	0.000
H7	-0.785	-1.544	0.000
H8	-1.785	-0.365	0.881
H9	-1.785	-0.365	-0.881

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5066	2.5282	2.7993	3.5178	2.2127	1.0962	1.0993	1.0993
C2	1.5066		1.3366	2.1227	2.1209	1.0928	2.1656	2.1599	2.1599
C3	2.5282	1.3366		1.0900	1.0880	2.0946	2.6869	3.2472	3.2472
H4	2.7993	2.1227	1.0900		1.8530	3.0800	2.5048	3.5655	3.5655
H5	3.5178	2.1209	1.0880	1.8530		2.4347	3.7716	4.1602	4.1602
H6	2.2127	1.0928	2.0946	3.0800	2.4347		3.1154	2.5747	2.5747
H7	1.0962	2.1656	2.6869	2.5048	3.7716	3.1154		1.7790	1.7790
H8	1.0993	2.1599	3.2472	3.5655	4.1602	2.5747	1.7790		1.7620
H9	1.0993	2.1599	3.2472	3.5655	4.1602	2.5747	1.7790	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.442	C1	C2	H6	115.776
C2	C1	H7	111.641	C2	C1	H8	110.990
C2	C1	H9	110.990	C2	C3	H4	121.708
C2	C3	H5	121.699	C3	C2	H6	118.783
H4	C3	H5	116.592	H7	C1	H8	108.248
H7	C1	H9	108.248	H8	C1	H9	106.528

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/6-311+G(3df,2pd)

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	-0.117
2	C	0.009
3	C	-0.258
4	H	0.056
5	H	0.073
6	H	0.050
7	H	0.054
8	H	0.067
9	H	0.067

	x	y	z	Total
	-0.434	-0.057	0.000	0.438
CHELPG
AIM
ESP

	x	y	z
x	7.921	0.110	0.000
y	0.110	5.660	0.000
z	0.000	0.000	4.900

<r²>	55.971
(<r²>)^1/2	7.481

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)