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	hartrees
Energy at 0K	-20.509809
Energy at 298.15K	-20.515293
HF Energy	-20.509809
Nuclear repulsion energy	39.750835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	30.56
2	A'	3090	3090	22.18
3	A'	3078	3078	34.79
4	A'	3068	3068	0.03
5	A'	2974	2974	28.95
6	A'	1677	1677	13.18
7	A'	1443	1443	17.84
8	A'	1393	1393	1.86
9	A'	1352	1352	2.35
10	A'	1267	1267	0.12
11	A'	1150	1150	1.02
12	A'	909	909	6.58
13	A'	892	892	3.61
14	A'	402	402	1.17
15	A"	3034	3034	32.00
16	A"	1432	1432	12.94
17	A"	1015	1015	4.03
18	A"	985	985	28.50
19	A"	892	892	73.65
20	A"	565	565	20.18
21	A"	198	198	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-1.163	-0.488	0.000
C2	0.000	0.490	0.000
C3	1.319	0.118	0.000
H4	1.623	-0.943	0.000
H5	2.125	0.873	0.000
H6	-0.252	1.566	0.000
H7	-0.812	-1.540	0.000
H8	-1.811	-0.337	0.893
H9	-1.811	-0.337	-0.893

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.5552	2.8232	3.5590	2.2472	1.1091	1.1135	1.1135
C2	1.5196		1.3708	2.1653	2.1597	1.1055	2.1864	2.1822	2.1822
C3	2.5552	1.3708		1.1036	1.1046	2.1372	2.7002	3.2872	3.2872
H4	2.8232	2.1653	1.1036		1.8842	3.1327	2.5074	3.6002	3.6002
H5	3.5590	2.1597	1.1046	1.8842		2.4766	3.8016	4.2143	4.2143
H6	2.2472	1.1055	2.1372	3.1327	2.4766		3.1564	2.6175	2.6175
H7	1.1091	2.1864	2.7002	2.5074	3.8016	3.1564		1.8008	1.8008
H8	1.1135	2.1822	3.2872	3.6002	4.2143	2.6175	1.8008		1.7850
H9	1.1135	2.1822	3.2872	3.6002	4.2143	2.6175	1.8008	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.188	C1	C2	H6	116.876
C2	C1	H7	111.610	C2	C1	H8	111.007
C2	C1	H9	111.007	C2	C3	H4	121.741
C2	C3	H5	121.116	C3	C2	H6	118.935
H4	C3	H5	117.144	H7	C1	H8	108.234
H7	C1	H9	108.234	H8	C1	H9	106.554

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	-0.598
2	C	-0.075
3	C	-0.563
4	H	0.251
5	H	0.185
6	H	0.280
7	H	0.196
8	H	0.162
9	H	0.162

	x	y	z	Total
	-0.454	-0.026	0.000	0.454
CHELPG
AIM
ESP

	x	y	z
x	7.048	-0.067	0.000
y	-0.067	4.397	0.000
z	0.000	0.000	3.165

<r²>	49.214
(<r²>)^1/2	7.015

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)