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	hartrees
Energy at 0K	-117.836516
Energy at 298.15K
HF Energy	-117.836516
Nuclear repulsion energy	70.395513

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'	3183	3183	28.12	68.75	0.63	0.77
2	A'	3098	3098	6.52	153.36	0.11	0.20
3	A'	3089	3089	47.81	10.02	0.74	0.85
4	A'	3068	3068	7.12	98.13	0.69	0.82
5	A'	2975	2975	32.34	162.16	0.04	0.07
6	A'	1691	1691	10.58	11.53	0.10	0.18
7	A'	1479	1479	9.38	13.73	0.72	0.84
8	A'	1430	1430	0.93	30.51	0.54	0.70
9	A'	1389	1389	0.63	10.01	0.67	0.80
10	A'	1306	1306	0.32	18.66	0.47	0.64
11	A'	1172	1172	0.36	3.37	0.75	0.86
12	A'	932	932	4.39	0.38	0.51	0.68
13	A'	914	914	2.07	4.54	0.21	0.34
14	A'	421	421	0.99	1.28	0.42	0.59
15	A"	3030	3030	29.71	102.99	0.75	0.86
16	A"	1465	1465	5.44	17.14	0.75	0.86
17	A"	1046	1046	0.38	0.36	0.75	0.86
18	A"	1007	1007	11.03	0.33	0.75	0.86
19	A"	896	896	35.86	0.22	0.75	0.86
20	A"	572	572	9.94	13.22	0.75	0.86
21	A"	204	204	0.54	2.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.143	-0.500	0.000
C2	0.000	0.477	0.000
C3	1.298	0.143	0.000
H4	1.617	-0.901	0.000
H5	2.084	0.898	0.000
H6	-0.273	1.537	0.000
H7	-0.784	-1.538	0.000
H8	-1.786	-0.359	0.882
H9	-1.786	-0.359	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5034	2.5238	2.7885	3.5165	2.2147	1.0979	1.1013	1.1013
C2	1.5034		1.3398	2.1241	2.1260	1.0946	2.1618	2.1607	2.1607
C3	2.5238	1.3398		1.0917	1.0899	2.1000	2.6758	3.2469	3.2469
H4	2.7885	2.1241	1.0917		1.8586	3.0846	2.4841	3.5573	3.5573
H5	3.5165	2.1260	1.0899	1.8586		2.4422	3.7629	4.1639	4.1639
H6	2.2147	1.0946	2.1000	3.0846	2.4422		3.1167	2.5811	2.5811
H7	1.0979	2.1618	2.6758	2.4841	3.7629	3.1167		1.7811	1.7811
H8	1.1013	2.1607	3.2469	3.5573	4.1639	2.5811	1.7811		1.7647
H9	1.1013	2.1607	3.2469	3.5573	4.1639	2.5811	1.7811	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.058	C1	C2	H6	116.065
C2	C1	H7	111.463	C2	C1	H8	111.164
C2	C1	H9	111.164	C2	C3	H4	121.413
C2	C3	H5	121.747	C3	C2	H6	118.877
H4	C3	H5	116.840	H7	C1	H8	108.178
H7	C1	H9	108.178	H8	C1	H9	106.496

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B97D3/6-31G**

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	-0.367
2	C	-0.034
3	C	-0.249
4	H	0.096
5	H	0.101
6	H	0.091
7	H	0.117
8	H	0.123
9	H	0.123

	x	y	z	Total
	-0.379	-0.031	0.000	0.380
CHELPG
AIM
ESP

	x	y	z
x	6.833	-0.017	0.000
y	-0.017	4.714	0.000
z	0.000	0.000	2.925

<r²>	55.321
(<r²>)^1/2	7.438

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)