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	hartrees
Energy at 0K	-117.708226
Energy at 298.15K	-117.713814
HF Energy	-117.708226
Nuclear repulsion energy	70.121215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3139	27.98
2	A'	3094	3052	3.96
3	A'	3083	3040	45.42
4	A'	3062	3020	3.14
5	A'	2965	2925	28.03
6	A'	1686	1663	10.53
7	A'	1494	1473	14.46
8	A'	1445	1425	0.55
9	A'	1411	1391	5.13
10	A'	1320	1302	0.14
11	A'	1188	1172	1.14
12	A'	950	937	6.60
13	A'	926	913	1.51
14	A'	422	417	0.94
15	A"	3026	2985	25.59
16	A"	1481	1460	10.20
17	A"	1065	1051	0.09
18	A"	1010	996	15.03
19	A"	927	914	52.00
20	A"	582	574	14.25
21	A"	201	198	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.148	-0.497	0.000
C2	0.000	0.478	0.000
C3	1.304	0.140	0.000
H4	1.625	-0.907	0.000
H5	2.097	0.894	0.000
H6	-0.276	1.542	0.000
H7	-0.791	-1.541	0.000
H8	-1.795	-0.356	0.887
H9	-1.795	-0.356	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5061	2.5329	2.8033	3.5303	2.2181	1.1031	1.1067	1.1067
C2	1.5061		1.3465	2.1355	2.1378	1.0996	2.1686	2.1685	2.1685
C3	2.5329	1.3465		1.0960	1.0940	2.1118	2.6863	3.2607	3.2607
H4	2.8033	2.1355	1.0960		1.8617	3.1008	2.4984	3.5759	3.5759
H5	3.5303	2.1378	1.0940	1.8617		2.4599	3.7776	4.1824	4.1824
H6	2.2181	1.0996	2.1118	3.1008	2.4599		3.1263	2.5878	2.5878
H7	1.1031	2.1686	2.6863	2.4984	3.7776	3.1263		1.7882	1.7882
H8	1.1067	2.1685	3.2607	3.5759	4.1824	2.5878	1.7882		1.7734
H9	1.1067	2.1685	3.2607	3.5759	4.1824	2.5878	1.7882	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.138	C1	C2	H6	115.820
C2	C1	H7	111.495	C2	C1	H8	111.277
C2	C1	H9	111.277	C2	C3	H4	121.585
C2	C3	H5	121.973	C3	C2	H6	119.042
H4	C3	H5	116.442	H7	C1	H8	108.039
H7	C1	H9	108.039	H8	C1	H9	106.500

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/6-31G

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	-0.509
2	C	-0.059
3	C	-0.315
4	H	0.131
5	H	0.134
6	H	0.131
7	H	0.158
8	H	0.164
9	H	0.164

	x	y	z	Total
	-0.409	-0.029	0.000	0.410
CHELPG
AIM
ESP

	x	y	z
x	6.724	-0.061	0.000
y	-0.061	4.587	0.000
z	0.000	0.000	2.732

<r²>	55.728
(<r²>)^1/2	7.465

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/6-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)