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	hartrees
Energy at 0K	-20.502661
Energy at 298.15K	-20.508254
HF Energy	-20.502661
Nuclear repulsion energy	39.821879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3132	54.26
2	A'	3153	3053	21.42
3	A'	3135	3036	52.62
4	A'	3119	3020	11.33
5	A'	3020	2925	43.35
6	A'	1703	1649	12.92
7	A'	1504	1457	19.74
8	A'	1454	1408	1.88
9	A'	1427	1382	4.71
10	A'	1325	1284	0.07
11	A'	1199	1161	1.60
12	A'	948	918	7.63
13	A'	924	895	1.15
14	A'	420	407	1.06
15	A"	3083	2986	56.21
16	A"	1495	1448	15.18
17	A"	1079	1045	1.44
18	A"	1029	996	27.12
19	A"	973	942	95.00
20	A"	594	575	22.53
21	A"	191	185	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.164	-0.496	0.000
C2	0.000	0.492	0.000
C3	1.320	0.126	0.000
H4	1.627	-0.925	0.000
H5	2.118	0.878	0.000
H6	-0.259	1.558	0.000
H7	-0.808	-1.540	0.000
H8	-1.807	-0.351	0.889
H9	-1.807	-0.351	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5263	2.5599	2.8238	3.5576	2.2445	1.1026	1.1070	1.1070
C2	1.5263		1.3693	2.1578	2.1529	1.0977	2.1859	2.1831	2.1831
C3	2.5599	1.3693		1.0955	1.0966	2.1319	2.7016	3.2853	3.2853
H4	2.8238	2.1578	1.0955		1.8686	3.1191	2.5111	3.5937	3.5937
H5	3.5576	2.1529	1.0966	1.8686		2.4730	3.7949	4.2078	4.2078
H6	2.2445	1.0977	2.1319	3.1191	2.4730		3.1460	2.6137	2.6137
H7	1.1026	2.1859	2.7016	2.5111	3.7949	3.1460		1.7894	1.7894
H8	1.1070	2.1831	3.2853	3.5937	4.2078	2.6137	1.7894		1.7784
H9	1.1070	2.1831	3.2853	3.5937	4.2078	2.6137	1.7894	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.186	C1	C2	H6	116.653
C2	C1	H7	111.481	C2	C1	H8	110.997
C2	C1	H9	110.997	C2	C3	H4	121.802
C2	C3	H5	121.241	C3	C2	H6	119.160
H4	C3	H5	116.957	H7	C1	H8	108.152
H7	C1	H9	108.152	H8	C1	H9	106.882

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	-0.553
2	C	-0.045
3	C	-0.503
4	H	0.227
5	H	0.160
6	H	0.251
7	H	0.175
8	H	0.144
9	H	0.144

	x	y	z	Total
	-0.457	-0.020	0.000	0.458
CHELPG
AIM
ESP

	x	y	z
x	6.896	-0.179	0.000
y	-0.179	4.200	0.000
z	0.000	0.000	3.000

<r²>	49.307
(<r²>)^1/2	7.022

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/CEP-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)