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	hartrees
Energy at 0K	-20.525728
Energy at 298.15K	-20.531232
HF Energy	-20.525728
Nuclear repulsion energy	40.032982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3144	27.87
2	A'	3059	3059	27.71
3	A'	3050	3050	31.22
4	A'	3038	3038	0.62
5	A'	2947	2947	29.94
6	A'	1647	1647	14.82
7	A'	1456	1456	15.28
8	A'	1399	1399	1.74
9	A'	1359	1359	2.07
10	A'	1271	1271	0.12
11	A'	1147	1147	0.42
12	A'	907	907	4.69
13	A'	901	901	2.16
14	A'	406	406	1.02
15	A"	3006	3006	26.53
16	A"	1442	1442	9.54
17	A"	1020	1020	1.97
18	A"	983	983	17.70
19	A"	875	875	50.18
20	A"	561	561	14.42
21	A"	201	201	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.152	-0.501	0.000
C2	0.000	0.480	0.000
C3	1.307	0.141	0.000
H4	1.628	-0.910	0.000
H5	2.098	0.901	0.000
H6	-0.270	1.548	0.000
H7	-0.795	-1.545	0.000
H8	-1.798	-0.356	0.887
H9	-1.798	-0.356	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5124	2.5411	2.8099	3.5392	2.2304	1.1038	1.1071	1.1071
C2	1.5124		1.3504	2.1410	2.1402	1.1020	2.1757	2.1719	2.1719
C3	2.5411	1.3504		1.0992	1.0971	2.1138	2.6951	3.2673	3.2673
H4	2.8099	2.1410	1.0992		1.8713	3.1061	2.5053	3.5824	3.5824
H5	3.5392	2.1402	1.0971	1.8713		2.4551	3.7891	4.1889	4.1889
H6	2.2304	1.1020	2.1138	3.1061	2.4551		3.1378	2.5972	2.5972
H7	1.1038	2.1757	2.6951	2.5053	3.7891	3.1378		1.7911	1.7911
H8	1.1071	2.1719	3.2673	3.5824	4.1889	2.5972	1.7911		1.7741
H9	1.1071	2.1719	3.2673	3.5824	4.1889	2.5972	1.7911	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.057	C1	C2	H6	116.228
C2	C1	H7	111.578	C2	C1	H8	111.076
C2	C1	H9	111.076	C2	C3	H4	121.516
C2	C3	H5	121.611	C3	C2	H6	118.715
H4	C3	H5	116.873	H7	C1	H8	108.212
H7	C1	H9	108.212	H8	C1	H9	106.490

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBE/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	-0.627
2	C	0.052
3	C	-0.455
4	H	0.161
5	H	0.158
6	H	0.161
7	H	0.184
8	H	0.183
9	H	0.183

	x	y	z	Total
	-0.421	-0.032	0.000	0.422
CHELPG
AIM
ESP

	x	y	z
x	7.554	-0.049	0.000
y	-0.049	5.170	0.000
z	0.000	0.000	3.651

<r²>	49.079
(<r²>)^1/2	7.006

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBE/CEP-121G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)