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	hartrees
Energy at 0K	-20.502067
Energy at 298.15K	-20.507626
HF Energy	-20.502067
Nuclear repulsion energy	39.908689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	37.80
2	A'	3053	3053	30.22
3	A'	3039	3039	34.54
4	A'	3027	3027	0.98
5	A'	2923	2923	35.08
6	A'	1643	1643	15.71
7	A'	1471	1471	18.13
8	A'	1415	1415	1.83
9	A'	1385	1385	6.73
10	A'	1287	1287	0.04
11	A'	1164	1164	0.90
12	A'	926	926	6.40
13	A'	910	910	1.50
14	A'	411	411	0.94
15	A"	2999	2999	32.60
16	A"	1460	1460	12.63
17	A"	1042	1042	0.62
18	A"	993	993	18.16
19	A"	915	915	61.07
20	A"	573	573	16.64
21	A"	194	194	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.159	-0.498	0.000
C2	0.000	0.483	0.000
C3	1.315	0.136	0.000
H4	1.631	-0.916	0.000
H5	2.110	0.891	0.000
H6	-0.269	1.551	0.000
H7	-0.804	-1.544	0.000
H8	-1.804	-0.352	0.889
H9	-1.804	-0.352	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.5539	2.8213	3.5519	2.2341	1.1043	1.1078	1.1078
C2	1.5180		1.3602	2.1491	2.1493	1.1021	2.1800	2.1774	2.1774
C3	2.5539	1.3602		1.0987	1.0966	2.1246	2.7040	3.2798	3.2798
H4	2.8213	2.1491	1.0987		1.8700	3.1148	2.5148	3.5931	3.5931
H5	3.5519	2.1493	1.0966	1.8700		2.4692	3.7975	4.2019	4.2019
H6	2.2341	1.1021	2.1246	3.1148	2.4692		3.1409	2.6016	2.6016
H7	1.1043	2.1800	2.7040	2.5148	3.7975	3.1409		1.7916	1.7916
H8	1.1078	2.1774	3.2798	3.5931	4.2019	2.6016	1.7916		1.7773
H9	1.1078	2.1774	3.2798	3.5931	4.2019	2.6016	1.7916	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.985	C1	C2	H6	116.106
C2	C1	H7	111.498	C2	C1	H8	111.069
C2	C1	H9	111.069	C2	C3	H4	121.497
C2	C3	H5	121.685	C3	C2	H6	118.908
H4	C3	H5	116.818	H7	C1	H8	108.174
H7	C1	H9	108.174	H8	C1	H9	106.666

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/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	-0.633
2	C	0.102
3	C	-0.380
4	H	0.134
5	H	0.127
6	H	0.131
7	H	0.172
8	H	0.173
9	H	0.173

	x	y	z	Total
	-0.461	-0.033	0.000	0.462
CHELPG
AIM
ESP

	x	y	z
x	7.449	-0.125	0.000
y	-0.125	5.045	0.000
z	0.000	0.000	3.521

<r²>	49.382
(<r²>)^1/2	7.027

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/CEP-121G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)