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	hartrees
Energy at 0K	-117.955016
Energy at 298.15K	-117.960641
HF Energy	-117.955016
Nuclear repulsion energy	70.888190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3113	16.41
2	A'	3129	3035	3.37
3	A'	3123	3029	28.05
4	A'	3092	2999	10.08
5	A'	3014	2924	23.31
6	A'	1708	1657	16.90
7	A'	1496	1451	15.57
8	A'	1453	1410	0.95
9	A'	1411	1368	2.05
10	A'	1332	1292	0.03
11	A'	1193	1157	0.33
12	A'	951	923	3.30
13	A'	923	895	3.36
14	A'	427	414	1.04
15	A"	3058	2966	17.09
16	A"	1481	1437	6.97
17	A"	1074	1042	3.01
18	A"	1028	998	10.71
19	A"	950	921	47.73
20	A"	593	575	12.57
21	A"	206	200	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.505	0.000
C2	0.000	0.472	0.000
C3	1.288	0.152	0.000
H4	1.616	-0.881	0.000
H5	2.061	0.909	0.000
H6	-0.278	1.522	0.000
H7	-0.775	-1.534	0.000
H8	-1.772	-0.365	0.876
H9	-1.772	-0.365	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4974	2.5096	2.7760	3.4939	2.2012	1.0898	1.0927	1.0927
C2	1.4974		1.3269	2.1076	2.1064	1.0862	2.1511	2.1464	2.1464
C3	2.5096	1.3269		1.0836	1.0817	2.0804	2.6646	3.2240	3.2240
H4	2.7760	2.1076	1.0836		1.8436	3.0595	2.4793	3.5371	3.5371
H5	3.4939	2.1064	1.0817	1.8436		2.4176	3.7432	4.1323	4.1323
H6	2.2012	1.0862	2.0804	3.0595	2.4176		3.0969	2.5614	2.5614
H7	1.0898	2.1511	2.6646	2.4793	3.7432	3.0969		1.7687	1.7687
H8	1.0927	2.1464	3.2240	3.5371	4.1323	2.5614	1.7687		1.7528
H9	1.0927	2.1464	3.2240	3.5371	4.1323	2.5614	1.7687	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.285	C1	C2	H6	115.939
C2	C1	H7	111.524	C2	C1	H8	110.966
C2	C1	H9	110.966	C2	C3	H4	121.608
C2	C3	H5	121.657	C3	C2	H6	118.775
H4	C3	H5	116.735	H7	C1	H8	108.275
H7	C1	H9	108.275	H8	C1	H9	106.652

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	-0.083
2	C	-0.011
3	C	-0.233
4	H	0.049
5	H	0.066
6	H	0.041
7	H	0.049
8	H	0.061
9	H	0.061

	x	y	z	Total
	-0.425	-0.053	0.000	0.428
CHELPG
AIM
ESP

	x	y	z
x	7.632	0.070	0.000
y	0.070	5.441	0.000
z	0.000	0.000	4.742

<r²>	55.224
(<r²>)^1/2	7.431

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)