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	hartrees
Energy at 0K	-20.514215
Energy at 298.15K
HF Energy	-20.514215
Nuclear repulsion energy	40.065835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3198	3117	42.37	72.01	0.62	0.77
2	A'	3106	3027	20.08	157.23	0.14	0.25
3	A'	3092	3013	44.36	40.85	0.29	0.45
4	A'	3072	2994	10.00	102.59	0.71	0.83
5	A'	2974	2898	40.68	188.42	0.03	0.06
6	A'	1678	1635	14.84	14.67	0.06	0.11
7	A'	1517	1478	16.04	15.51	0.67	0.80
8	A'	1459	1422	1.89	25.45	0.53	0.69
9	A'	1432	1395	3.89	6.14	0.73	0.84
10	A'	1324	1290	0.01	24.25	0.39	0.57
11	A'	1195	1165	0.76	3.63	0.75	0.86
12	A'	955	931	4.35	0.62	0.51	0.68
13	A'	921	897	1.87	8.34	0.17	0.29
14	A'	423	412	0.86	1.74	0.44	0.62
15	A"	3039	2962	42.00	100.68	0.75	0.86
16	A"	1506	1467	11.14	14.47	0.75	0.86
17	A"	1080	1053	1.31	1.03	0.75	0.86
18	A"	1024	998	16.62	1.51	0.75	0.86
19	A"	955	931	65.17	1.47	0.75	0.86
20	A"	590	575	15.93	10.54	0.75	0.86
21	A"	195	190	0.63	1.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.155	-0.504	0.000
C2	0.000	0.483	0.000
C3	1.311	0.143	0.000
H4	1.630	-0.900	0.000
H5	2.096	0.896	0.000
H6	-0.272	1.542	0.000
H7	-0.797	-1.541	0.000
H8	-1.796	-0.363	0.884
H9	-1.796	-0.363	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5195	2.5496	2.8134	3.5405	2.2292	1.0973	1.1006	1.1006
C2	1.5195		1.3543	2.1378	2.1367	1.0938	2.1754	2.1727	2.1727
C3	2.5496	1.3543		1.0907	1.0886	2.1127	2.6980	3.2692	3.2692
H4	2.8134	2.1378	1.0907		1.8563	3.0957	2.5103	3.5786	3.5786
H5	3.5405	2.1367	1.0886	1.8563		2.4544	3.7834	4.1850	4.1850
H6	2.2292	1.0938	2.1127	3.0957	2.4544		3.1282	2.5948	2.5948
H7	1.0973	2.1754	2.6980	2.5103	3.7834	3.1282		1.7799	1.7799
H8	1.1006	2.1727	3.2692	3.5786	4.1850	2.5948	1.7799		1.7675
H9	1.1006	2.1727	3.2692	3.5786	4.1850	2.5948	1.7799	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.944	C1	C2	H6	116.132
C2	C1	H7	111.450	C2	C1	H8	111.030
C2	C1	H9	111.030	C2	C3	H4	121.562
C2	C3	H5	121.631	C3	C2	H6	118.924
H4	C3	H5	116.806	H7	C1	H8	108.158
H7	C1	H9	108.158	H8	C1	H9	106.837

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/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	-0.591
2	C	0.133
3	C	-0.382
4	H	0.129
5	H	0.118
6	H	0.125
7	H	0.158
8	H	0.156
9	H	0.156

	x	y	z	Total
	-0.440	-0.027	0.000	0.441
CHELPG
AIM
ESP

	x	y	z
x	7.375	-0.172	0.000
y	-0.172	4.923	0.000
z	0.000	0.000	3.478

<r²>	49.215
(<r²>)^1/2	7.015

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)