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	hartrees
Energy at 0K	-20.489972
Energy at 298.15K	-20.495499
HF Energy	-20.489972
Nuclear repulsion energy	39.662855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	48.35
2	A'	3097	3097	31.68
3	A'	3082	3082	42.84
4	A'	3071	3071	0.86
5	A'	2967	2967	36.95
6	A'	1665	1665	13.90
7	A'	1460	1460	22.00
8	A'	1410	1410	1.94
9	A'	1381	1381	7.73
10	A'	1287	1287	0.02
11	A'	1169	1169	1.93
12	A'	923	923	10.44
13	A'	909	909	0.60
14	A'	409	409	1.17
15	A"	3040	3040	45.07
16	A"	1450	1450	17.01
17	A"	1040	1040	0.79
18	A"	997	997	31.16
19	A"	933	933	92.71
20	A"	577	577	23.56
21	A"	190	190	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.167	-0.490	0.000
C2	0.000	0.492	0.000
C3	1.325	0.119	0.000
H4	1.629	-0.942	0.000
H5	2.131	0.872	0.000
H6	-0.256	1.568	0.000
H7	-0.816	-1.542	0.000
H8	-1.816	-0.341	0.894
H9	-1.816	-0.341	-0.894

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5252	2.5651	2.8325	3.5688	2.2502	1.1093	1.1139	1.1139
C2	1.5252		1.3761	2.1698	2.1651	1.1056	2.1912	2.1882	2.1882
C3	2.5651	1.3761		1.1031	1.1039	2.1438	2.7088	3.2970	3.2970
H4	2.8325	2.1698	1.1031		1.8820	3.1379	2.5172	3.6089	3.6089
H5	3.5688	2.1651	1.1039	1.8820		2.4863	3.8095	4.2248	4.2248
H6	2.2502	1.1056	2.1438	3.1379	2.4863		3.1593	2.6218	2.6218
H7	1.1093	2.1912	2.7088	2.5172	3.8095	3.1593		1.8002	1.8002
H8	1.1139	2.1882	3.2970	3.6089	4.2248	2.6218	1.8002		1.7870
H9	1.1139	2.1882	3.2970	3.6089	4.2248	2.6218	1.8002	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.207	C1	C2	H6	116.692
C2	C1	H7	111.578	C2	C1	H8	111.065
C2	C1	H9	111.065	C2	C3	H4	121.748
C2	C3	H5	121.232	C3	C2	H6	119.101
H4	C3	H5	117.019	H7	C1	H8	108.138
H7	C1	H9	108.138	H8	C1	H9	106.663

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/CEP-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	-0.596
2	C	-0.059
3	C	-0.514
4	H	0.234
5	H	0.169
6	H	0.259
7	H	0.189
8	H	0.159
9	H	0.159

	x	y	z	Total
	-0.477	-0.030	0.000	0.478
CHELPG
AIM
ESP

	x	y	z
x	6.940	-0.133	0.000
y	-0.133	4.282	0.000
z	0.000	0.000	3.028

<r²>	49.483
(<r²>)^1/2	7.034

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/CEP-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)