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	hartrees
Energy at 0K	-117.267260
Energy at 298.15K	-117.272913
HF Energy	-117.267260
Nuclear repulsion energy	70.555924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3106	20.95
2	A'	3152	3032	3.91
3	A'	3144	3025	25.76
4	A'	3113	2995	8.02
5	A'	3035	2920	20.08
6	A'	1725	1660	7.36
7	A'	1561	1502	13.63
8	A'	1503	1446	0.21
9	A'	1464	1408	5.53
10	A'	1371	1319	0.10
11	A'	1221	1175	1.33
12	A'	993	955	5.17
13	A'	915	880	2.17
14	A'	439	422	0.90
15	A"	3078	2961	22.07
16	A"	1551	1492	8.89
17	A"	1110	1067	0.37
18	A"	1046	1007	12.84
19	A"	966	929	53.51
20	A"	597	574	14.97
21	A"	201	193	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.512	0.000
C2	0.000	0.480	0.000
C3	1.291	0.155	0.000
H4	1.617	-0.882	0.000
H5	2.072	0.908	0.000
H6	-0.288	1.530	0.000
H7	-0.764	-1.541	0.000
H8	-1.776	-0.375	0.884
H9	-1.776	-0.375	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5102	2.5193	2.7806	3.5107	2.2124	1.0948	1.0980	1.0980
C2	1.5102		1.3313	2.1144	2.1159	1.0892	2.1606	2.1596	2.1596
C3	2.5193	1.3313		1.0867	1.0853	2.0944	2.6643	3.2349	3.2349
H4	2.7806	2.1144	1.0867		1.8467	3.0742	2.4710	3.5426	3.5426
H5	3.5107	2.1159	1.0853	1.8467		2.4411	3.7472	4.1510	4.1510
H6	2.2124	1.0892	2.0944	3.0742	2.4411		3.1080	2.5733	2.5733
H7	1.0948	2.1606	2.6643	2.4710	3.7472	3.1080		1.7788	1.7788
H8	1.0980	2.1596	3.2349	3.5426	4.1510	2.5733	1.7788		1.7675
H9	1.0980	2.1596	3.2349	3.5426	4.1510	2.5733	1.7788	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.783	C1	C2	H6	115.722
C2	C1	H7	111.072	C2	C1	H8	110.799
C2	C1	H9	110.799	C2	C3	H4	121.629
C2	C3	H5	121.895	C3	C2	H6	119.496
H4	C3	H5	116.477	H7	C1	H8	108.426
H7	C1	H9	108.426	H8	C1	H9	107.190

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/3-21G*

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	-0.601
2	C	-0.164
3	C	-0.374
4	H	0.176
5	H	0.181
6	H	0.182
7	H	0.196
8	H	0.202
9	H	0.202

	x	y	z	Total
	-0.339	-0.029	0.000	0.340
CHELPG
AIM
ESP

	x	y	z
x	6.291	-0.067	0.000
y	-0.067	4.255	0.000
z	0.000	0.000	2.430

<r²>	55.236
(<r²>)^1/2	7.432

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/3-21G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)