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	hartrees
Energy at 0K	-117.717636
Energy at 298.15K	-117.723174
HF Energy	-117.717636
Nuclear repulsion energy	69.825885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	34.64
2	A'	3099	3099	27.67
3	A'	3085	3085	31.13
4	A'	3073	3073	0.73
5	A'	2967	2967	27.39
6	A'	1665	1665	16.28
7	A'	1473	1473	24.26
8	A'	1423	1423	1.75
9	A'	1389	1389	13.00
10	A'	1292	1292	0.05
11	A'	1174	1174	2.30
12	A'	932	932	9.89
13	A'	919	919	1.64
14	A'	411	411	1.16
15	A"	3042	3042	31.07
16	A"	1463	1463	16.01
17	A"	1047	1047	0.12
18	A"	1001	1001	22.24
19	A"	941	941	84.93
20	A"	576	576	20.62
21	A"	192	192	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.157	-0.496	0.000
C2	0.000	0.478	0.000
C3	1.313	0.136	0.000
H4	1.634	-0.913	0.000
H5	2.105	0.894	0.000
H6	-0.268	1.546	0.000
H7	-0.805	-1.543	0.000
H8	-1.801	-0.347	0.889
H9	-1.801	-0.347	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5126	2.5495	2.8217	3.5454	2.2272	1.1039	1.1076	1.1076
C2	1.5126		1.3568	2.1460	2.1453	1.1011	2.1753	2.1712	2.1712
C3	2.5495	1.3568		1.0972	1.0960	2.1185	2.7027	3.2739	3.2739
H4	2.8217	2.1460	1.0972		1.8675	3.1090	2.5191	3.5925	3.5925
H5	3.5454	2.1453	1.0960	1.8675		2.4608	3.7954	4.1931	4.1931
H6	2.2272	1.1011	2.1185	3.1090	2.4608		3.1350	2.5930	2.5930
H7	1.1039	2.1753	2.7027	2.5191	3.7954	3.1350		1.7915	1.7915
H8	1.1076	2.1712	3.2739	3.5925	4.1931	2.5930	1.7915		1.7777
H9	1.1076	2.1712	3.2739	3.5925	4.1931	2.5930	1.7915	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.290	C1	C2	H6	116.003
C2	C1	H7	111.531	C2	C1	H8	110.979
C2	C1	H9	110.979	C2	C3	H4	121.613
C2	C3	H5	121.639	C3	C2	H6	118.707
H4	C3	H5	116.748	H7	C1	H8	108.211
H7	C1	H9	108.211	H8	C1	H9	106.747

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/LANL2DZ

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	-0.728
2	C	-0.030
3	C	-0.555
4	H	0.215
5	H	0.216
6	H	0.207
7	H	0.225
8	H	0.225
9	H	0.225

	x	y	z	Total
	-0.487	-0.034	0.000	0.488
CHELPG
AIM
ESP

	x	y	z
x	6.772	-0.120	0.000
y	-0.120	4.350	0.000
z	0.000	0.000	2.946

<r²>	56.077
(<r²>)^1/2	7.488

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/LANL2DZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)