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	hartrees
Energy at 0K	-117.678796
Energy at 298.15K
HF Energy	-117.587019
Nuclear repulsion energy	70.387028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3265	3265	28.37	62.40	0.62	0.76
2	A'	3178	3178	5.14	148.45	0.13	0.23
3	A'	3167	3167	36.48	12.87	0.75	0.86
4	A'	3135	3135	13.09	81.11	0.73	0.85
5	A'	3048	3048	27.71	140.61	0.03	0.05
6	A'	1725	1725	7.67	6.31	0.06	0.12
7	A'	1559	1559	11.71	19.67	0.72	0.84
8	A'	1507	1507	0.72	22.45	0.55	0.71
9	A'	1479	1479	3.35	9.40	0.65	0.79
10	A'	1371	1371	0.13	18.81	0.48	0.65
11	A'	1233	1233	0.81	4.41	0.75	0.86
12	A'	991	991	4.17	0.61	0.52	0.69
13	A'	944	944	1.46	5.94	0.21	0.35
14	A'	437	437	0.74	1.25	0.40	0.57
15	A"	3108	3108	29.66	94.32	0.75	0.86
16	A"	1545	1545	8.34	20.43	0.75	0.86
17	A"	1119	1119	0.13	0.77	0.75	0.86
18	A"	1047	1047	14.70	0.62	0.75	0.86
19	A"	967	967	51.09	0.57	0.75	0.86
20	A"	603	603	12.33	15.32	0.75	0.86
21	A"	198	198	0.47	2.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.146	-0.500	0.000
C2	0.000	0.480	0.000
C3	1.300	0.142	0.000
H4	1.618	-0.897	0.000
H5	2.086	0.890	0.000
H6	-0.273	1.535	0.000
H7	-0.783	-1.533	0.000
H8	-1.785	-0.363	0.882
H9	-1.785	-0.363	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5074	2.5283	2.7929	3.5178	2.2137	1.0952	1.0974	1.0974
C2	1.5074		1.3427	2.1249	2.1257	1.0900	2.1592	2.1620	2.1620
C3	2.5283	1.3427		1.0871	1.0851	2.1010	2.6721	3.2475	3.2475
H4	2.7929	2.1249	1.0871		1.8473	3.0813	2.4837	3.5559	3.5559
H5	3.5178	2.1257	1.0851	1.8473		2.4457	3.7545	4.1629	4.1629
H6	2.2137	1.0900	2.1010	3.0813	2.4457		3.1095	2.5817	2.5817
H7	1.0952	2.1592	2.6721	2.4837	3.7545	3.1095		1.7747	1.7747
H8	1.0974	2.1620	3.2475	3.5559	4.1629	2.5817	1.7747		1.7638
H9	1.0974	2.1620	3.2475	3.5559	4.1629	2.5817	1.7747	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.918	C1	C2	H6	115.988
C2	C1	H7	111.138	C2	C1	H8	111.217
C2	C1	H9	111.217	C2	C3	H4	121.624
C2	C3	H5	121.863	C3	C2	H6	119.094
H4	C3	H5	116.513	H7	C1	H8	108.072
H7	C1	H9	108.072	H8	C1	H9	106.950

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP/6-31G

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	-0.461
2	C	-0.058
3	C	-0.298
4	H	0.124
5	H	0.127
6	H	0.126
7	H	0.144
8	H	0.148
9	H	0.148

	x	y	z	Total
	-0.345	-0.013	0.000	0.346
CHELPG
AIM
ESP

	x	y	z
x	6.456	-0.133	-0.002
y	-0.133	4.435	0.000
z	-0.002	0.000	2.654

<r²>	55.617
(<r²>)^1/2	7.458

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)