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	hartrees
Energy at 0K	-20.489973
Energy at 298.15K	-20.495502
HF Energy	-20.489973
Nuclear repulsion energy	39.661878

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	32.42
3	A'	3082	3082	41.78
4	A'	3071	3071	1.23
5	A'	2967	2967	36.90
6	A'	1666	1666	13.89
7	A'	1460	1460	22.00
8	A'	1410	1410	1.75
9	A'	1380	1380	7.89
10	A'	1287	1287	0.02
11	A'	1169	1169	1.97
12	A'	923	923	10.43
13	A'	910	910	0.57
14	A'	409	409	1.17
15	A"	3040	3040	45.03
16	A"	1450	1450	17.00
17	A"	1040	1040	0.97
18	A"	998	998	32.07
19	A"	935	935	91.35
20	A"	577	577	23.79
21	A"	191	191	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-0.490	0.000
C2	0.000	0.492	0.000
C3	1.325	0.119	0.000
H4	1.630	-0.941	0.000
H5	2.131	0.873	0.000
H6	-0.256	1.567	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	2.5654	2.8334	3.5690	2.2500	1.1093	1.1139	1.1139
C2	1.5252		1.3761	2.1700	2.1650	1.1056	2.1914	2.1881	2.1881
C3	2.5654	1.3761		1.1031	1.1040	2.1437	2.7097	3.2972	3.2972
H4	2.8334	2.1700	1.1031		1.8819	3.1380	2.5188	3.6097	3.6097
H5	3.5690	2.1650	1.1040	1.8819		2.4860	3.8104	4.2247	4.2247
H6	2.2500	1.1056	2.1437	3.1380	2.4860		3.1593	2.6213	2.6213
H7	1.1093	2.1914	2.7097	2.5188	3.8104	3.1593		1.8002	1.8002
H8	1.1139	2.1881	3.2972	3.6097	4.2247	2.6213	1.8002		1.7871
H9	1.1139	2.1881	3.2972	3.6097	4.2247	2.6213	1.8002	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.236	C1	C2	H6	116.671
C2	C1	H7	111.593	C2	C1	H8	111.050
C2	C1	H9	111.050	C2	C3	H4	121.768
C2	C3	H5	121.222	C3	C2	H6	119.093
H4	C3	H5	117.010	H7	C1	H8	108.141
H7	C1	H9	108.141	H8	C1	H9	106.671

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBE/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	-0.060
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	6.941	-0.133	0.000
y	-0.133	4.282	0.000
z	0.000	0.000	3.028

<r²>	49.488
(<r²>)^1/2	7.035

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBE/CEP-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)