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	hartrees
Energy at 0K	-117.115339
Energy at 298.15K	-117.121134
HF Energy	-117.115339
Nuclear repulsion energy	71.249698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3038	21.30
2	A'	3281	2972	6.79
3	A'	3269	2962	26.96
4	A'	3226	2923	19.12
5	A'	3151	2855	32.16
6	A'	1840	1667	18.41
7	A'	1611	1460	14.67
8	A'	1571	1423	0.77
9	A'	1529	1385	0.91
10	A'	1429	1294	0.03
11	A'	1285	1164	0.30
12	A'	1021	925	2.84
13	A'	974	882	2.21
14	A'	454	412	1.16
15	A"	3194	2894	29.01
16	A"	1598	1448	6.48
17	A"	1178	1068	5.38
18	A"	1115	1010	7.79
19	A"	1064	964	62.74
20	A"	641	581	13.03
21	A"	219	199	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.128	-0.516	0.000
C2	0.000	0.471	0.000
C3	1.279	0.164	0.000
H4	1.615	-0.857	0.000
H5	2.038	0.923	0.000
H6	-0.283	1.511	0.000
H7	-0.762	-1.534	0.000
H8	-1.758	-0.379	0.873
H9	-1.758	-0.379	-0.873

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4992	2.5016	2.7645	3.4780	2.1962	1.0820	1.0848	1.0848
C2	1.4992		1.3157	2.0915	2.0876	1.0773	2.1454	2.1390	2.1390
C3	2.5016	1.3157		1.0751	1.0735	2.0625	2.6552	3.2064	3.2064
H4	2.7645	2.0915	1.0751		1.8303	3.0349	2.4716	3.5168	3.5168
H5	3.4780	2.0876	1.0735	1.8303		2.3939	3.7255	4.1070	4.1070
H6	2.1962	1.0773	2.0625	3.0349	2.3939		3.0826	2.5517	2.5517
H7	1.0820	2.1454	2.6552	2.4716	3.7255	3.0826		1.7569	1.7569
H8	1.0848	2.1390	3.2064	3.5168	4.1070	2.5517	1.7569		1.7452
H9	1.0848	2.1390	3.2064	3.5168	4.1070	2.5517	1.7569	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.296	C1	C2	H6	115.982
C2	C1	H7	111.413	C2	C1	H8	110.728
C2	C1	H9	110.728	C2	C3	H4	121.718
C2	C3	H5	121.462	C3	C2	H6	118.722
H4	C3	H5	116.821	H7	C1	H8	108.359
H7	C1	H9	108.359	H8	C1	H9	107.107

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/6-311+G(3df,2pd)

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	0.054
2	C	-0.088
3	C	-0.106
4	H	0.018
5	H	0.036
6	H	0.009
7	H	0.019
8	H	0.029
9	H	0.029

	x	y	z	Total
	-0.408	-0.050	0.000	0.411
CHELPG
AIM
ESP

	x	y	z
x	7.338	-0.026	0.000
y	-0.026	5.089	0.000
z	0.000	0.000	4.590

<r²>	54.792
(<r²>)^1/2	7.402

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)