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	hartrees
Energy at 0K	-117.778202
Energy at 298.15K
HF Energy	-117.642752
Nuclear repulsion energy	70.714883

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'	3243	3243	24.94	67.79	0.63	0.78
2	A'	3161	3161	13.18	145.69	0.17	0.29
3	A'	3152	3152	31.08	31.20	0.28	0.44
4	A'	3129	3129	11.38	92.66	0.72	0.84
5	A'	3048	3048	27.18	154.86	0.03	0.05
6	A'	1718	1718	10.65	10.36	0.07	0.13
7	A'	1529	1529	15.26	11.71	0.66	0.79
8	A'	1473	1473	1.43	18.36	0.59	0.74
9	A'	1438	1438	2.35	4.16	0.75	0.86
10	A'	1341	1341	0.11	17.01	0.39	0.56
11	A'	1209	1209	0.32	2.14	0.75	0.86
12	A'	962	962	3.62	0.20	0.69	0.82
13	A'	936	936	2.17	5.15	0.17	0.29
14	A'	429	429	0.86	1.48	0.43	0.60
15	A"	3101	3101	27.29	94.84	0.75	0.86
16	A"	1515	1515	8.78	11.44	0.75	0.86
17	A"	1085	1085	1.45	0.51	0.75	0.86
18	A"	1030	1030	16.58	0.61	0.75	0.86
19	A"	923	923	48.18	0.91	0.75	0.86
20	A"	589	589	13.58	8.40	0.75	0.86
21	A"	201	201	0.38	1.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.501	0.000
C2	0.000	0.476	0.000
C3	1.291	0.146	0.000
H4	1.613	-0.891	0.000
H5	2.070	0.899	0.000
H6	-0.271	1.530	0.000
H7	-0.779	-1.532	0.000
H8	-1.776	-0.363	0.878
H9	-1.776	-0.363	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5003	2.5143	2.7787	3.5008	2.2088	1.0915	1.0939	1.0939
C2	1.5003		1.3330	2.1145	2.1131	1.0883	2.1539	2.1518	2.1518
C3	2.5143	1.3330		1.0855	1.0836	2.0874	2.6648	3.2311	3.2311
H4	2.7787	2.1145	1.0855		1.8476	3.0678	2.4764	3.5407	3.5407
H5	3.5008	2.1131	1.0836	1.8476		2.4248	3.7455	4.1425	4.1425
H6	2.2088	1.0883	2.0874	3.0678	2.4248		3.1040	2.5733	2.5733
H7	1.0915	2.1539	2.6648	2.4764	3.7455	3.1040		1.7694	1.7694
H8	1.0939	2.1518	3.2311	3.5407	4.1425	2.5733	1.7694		1.7556
H9	1.0939	2.1518	3.2311	3.5407	4.1425	2.5733	1.7694	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.997	C1	C2	H6	116.241
C2	C1	H7	111.441	C2	C1	H8	111.120
C2	C1	H9	111.120	C2	C3	H4	121.584
C2	C3	H5	121.608	C3	C2	H6	118.762
H4	C3	H5	116.808	H7	C1	H8	108.123
H7	C1	H9	108.123	H8	C1	H9	106.725

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP/6-311G*

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	-0.655
2	C	-0.160
3	C	-0.436
4	H	0.200
5	H	0.206
6	H	0.192
7	H	0.215
8	H	0.219
9	H	0.219

	x	y	z	Total
	-0.333	-0.014	0.000	0.333
CHELPG
AIM
ESP

	x	y	z
x	6.885	-0.067	-0.001
y	-0.067	4.745	0.000
z	-0.001	0.000	3.282

<r²>	55.336
(<r²>)^1/2	7.439

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)