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	hartrees
Energy at 0K	-20.414356
Energy at 298.15K	-20.419915
HF Energy	-20.414356
Nuclear repulsion energy	39.801176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3097	49.20
2	A'	3022	3005	16.55
3	A'	3011	2994	61.40
4	A'	2991	2974	6.07
5	A'	2896	2880	43.77
6	A'	1624	1615	14.51
7	A'	1480	1472	14.46
8	A'	1421	1413	1.49
9	A'	1392	1385	3.31
10	A'	1290	1283	0.03
11	A'	1160	1154	0.74
12	A'	931	926	4.02
13	A'	889	884	2.15
14	A'	414	411	0.91
15	A"	2954	2938	45.77
16	A"	1469	1461	10.06
17	A"	1046	1040	1.13
18	A"	994	988	18.59
19	A"	914	909	56.70
20	A"	571	568	15.08
21	A"	194	193	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.163	-0.508	0.000
C2	0.000	0.485	0.000
C3	1.320	0.145	0.000
H4	1.645	-0.903	0.000
H5	2.110	0.905	0.000
H6	-0.276	1.550	0.000
H7	-0.805	-1.552	0.000
H8	-1.808	-0.365	0.889
H9	-1.808	-0.365	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5295	2.5682	2.8362	3.5651	2.2417	1.1039	1.1076	1.1076
C2	1.5295		1.3633	2.1524	2.1512	1.1010	2.1904	2.1867	2.1867
C3	2.5682	1.3633		1.0975	1.0955	2.1270	2.7201	3.2922	3.2922
H4	2.8362	2.1524	1.0975		1.8665	3.1165	2.5349	3.6066	3.6066
H5	3.5651	2.1512	1.0955	1.8665		2.4720	3.8123	4.2135	4.2135
H6	2.2417	1.1010	2.1270	3.1165	2.4720		3.1476	2.6086	2.6086
H7	1.1039	2.1904	2.7201	2.5349	3.8123	3.1476		1.7911	1.7911
H8	1.1076	2.1867	3.2922	3.6066	4.2135	2.6086	1.7911		1.7777
H9	1.1076	2.1867	3.2922	3.6066	4.2135	2.6086	1.7911	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.093	C1	C2	H6	115.952
C2	C1	H7	111.545	C2	C1	H8	111.019
C2	C1	H9	111.019	C2	C3	H4	121.643
C2	C3	H5	121.686	C3	C2	H6	118.955
H4	C3	H5	116.671	H7	C1	H8	108.169
H7	C1	H9	108.169	H8	C1	H9	106.734

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/CEP-121G

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	-0.563
2	C	0.153
3	C	-0.355
4	H	0.113
5	H	0.104
6	H	0.107
7	H	0.147
8	H	0.146
9	H	0.146

	x	y	z	Total
	-0.445	-0.028	0.000	0.446
CHELPG
AIM
ESP

	x	y	z
x	7.607	-0.115	0.000
y	-0.115	5.135	0.000
z	0.000	0.000	3.556

<r²>	49.806
(<r²>)^1/2	7.057

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)