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	hartrees
Energy at 0K	-117.876908
Energy at 298.15K
HF Energy	-117.876908
Nuclear repulsion energy	70.646992

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'	3161	3113	22.34	73.07	0.59	0.75
2	A'	3079	3032	4.90	190.37	0.11	0.20
3	A'	3073	3026	37.79	12.27	0.64	0.78
4	A'	3046	2999	9.45	98.70	0.66	0.79
5	A'	2964	2919	29.92	228.09	0.03	0.06
6	A'	1666	1641	16.81	36.26	0.04	0.08
7	A'	1465	1442	14.14	4.33	0.53	0.69
8	A'	1420	1398	1.25	22.30	0.38	0.55
9	A'	1378	1356	1.51	3.40	0.59	0.74
10	A'	1303	1283	0.04	21.51	0.27	0.42
11	A'	1168	1150	0.28	0.79	0.73	0.85
12	A'	931	916	3.39	0.25	0.72	0.84
13	A'	908	894	3.29	6.42	0.04	0.07
14	A'	421	415	1.07	2.11	0.33	0.49
15	A"	3010	2964	20.39	93.93	0.75	0.86
16	A"	1450	1427	6.23	4.36	0.75	0.86
17	A"	1046	1030	2.67	0.65	0.75	0.86
18	A"	1002	987	12.58	0.59	0.75	0.86
19	A"	908	894	42.84	2.67	0.75	0.86
20	A"	576	567	12.44	1.08	0.75	0.86
21	A"	200	197	0.52	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.501	0.000
C2	0.000	0.474	0.000
C3	1.293	0.145	0.000
H4	1.613	-0.895	0.000
H5	2.073	0.901	0.000
H6	-0.273	1.531	0.000
H7	-0.780	-1.535	0.000
H8	-1.779	-0.358	0.880
H9	-1.779	-0.358	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4987	2.5156	2.7800	3.5039	2.2078	1.0944	1.0976	1.0976
C2	1.4987		1.3340	2.1160	2.1163	1.0910	2.1552	2.1520	2.1520
C3	2.5156	1.3340		1.0884	1.0863	2.0905	2.6684	3.2348	3.2348
H4	2.7800	2.1160	1.0884		1.8541	3.0725	2.4779	3.5458	3.5458
H5	3.5039	2.1163	1.0863	1.8541		2.4284	3.7517	4.1469	4.1469
H6	2.2078	1.0910	2.0905	3.0725	2.4284		3.1070	2.5706	2.5706
H7	1.0944	2.1552	2.6684	2.4779	3.7517	3.1070		1.7768	1.7768
H8	1.0976	2.1520	3.2348	3.5458	4.1469	2.5706	1.7768		1.7592
H9	1.0976	2.1520	3.2348	3.5458	4.1469	2.5706	1.7768	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.156	C1	C2	H6	116.088
C2	C1	H7	111.472	C2	C1	H8	111.026
C2	C1	H9	111.026	C2	C3	H4	121.406
C2	C3	H5	121.612	C3	C2	H6	118.756
H4	C3	H5	116.982	H7	C1	H8	108.304
H7	C1	H9	108.304	H8	C1	H9	106.524

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.332
2	C	-0.126
3	C	-0.707
4	H	0.133
5	H	0.287
6	H	0.269
7	H	0.167
8	H	0.155
9	H	0.155

	x	y	z	Total
	-0.432	-0.057	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	7.946	0.120	0.000
y	0.120	5.764	0.000
z	0.000	0.000	4.939

<r²>	55.425
(<r²>)^1/2	7.445

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)