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	hartrees
Energy at 0K	-117.872543
Energy at 298.15K
HF Energy	-117.872543
Nuclear repulsion energy	70.634114

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'	3157	3116	22.57	70.78	0.60	0.75
2	A'	3074	3034	4.37	177.51	0.12	0.21
3	A'	3068	3028	39.32	11.18	0.74	0.85
4	A'	3041	3001	9.29	97.27	0.65	0.79
5	A'	2959	2921	29.70	203.27	0.03	0.07
6	A'	1664	1642	16.97	34.43	0.05	0.09
7	A'	1466	1447	14.84	4.81	0.52	0.68
8	A'	1419	1400	1.31	21.02	0.41	0.59
9	A'	1378	1360	1.60	3.22	0.62	0.77
10	A'	1302	1285	0.04	20.50	0.28	0.44
11	A'	1167	1152	0.30	0.94	0.73	0.85
12	A'	930	918	3.41	0.21	0.73	0.84
13	A'	907	896	3.37	6.39	0.04	0.09
14	A'	422	417	1.04	2.25	0.35	0.52
15	A"	3005	2966	20.70	89.49	0.75	0.86
16	A"	1450	1432	6.45	4.34	0.75	0.86
17	A"	1044	1030	3.00	0.69	0.75	0.86
18	A"	1003	990	12.44	0.57	0.75	0.86
19	A"	910	898	43.96	3.12	0.75	0.86
20	A"	576	569	12.53	1.01	0.75	0.86
21	A"	201	198	0.54	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.501	0.000
C2	0.000	0.475	0.000
C3	1.293	0.145	0.000
H4	1.613	-0.896	0.000
H5	2.074	0.900	0.000
H6	-0.273	1.532	0.000
H7	-0.780	-1.535	0.000
H8	-1.780	-0.358	0.880
H9	-1.780	-0.358	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4993	2.5154	2.7796	3.5046	2.2088	1.0944	1.0976	1.0976
C2	1.4993		1.3342	2.1165	2.1172	1.0913	2.1559	2.1529	2.1529
C3	2.5154	1.3342		1.0885	1.0864	2.0915	2.6681	3.2351	3.2351
H4	2.7796	2.1165	1.0885		1.8534	3.0736	2.4772	3.5455	3.5455
H5	3.5046	2.1172	1.0864	1.8534		2.4308	3.7516	4.1482	4.1482
H6	2.2088	1.0913	2.0915	3.0736	2.4308		3.1080	2.5720	2.5720
H7	1.0944	2.1559	2.6681	2.4772	3.7516	3.1080		1.7764	1.7764
H8	1.0976	2.1529	3.2351	3.5455	4.1482	2.5720	1.7764		1.7592
H9	1.0976	2.1529	3.2351	3.5455	4.1482	2.5720	1.7764	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.082	C1	C2	H6	116.108
C2	C1	H7	111.493	C2	C1	H8	111.050
C2	C1	H9	111.050	C2	C3	H4	121.433
C2	C3	H5	121.671	C3	C2	H6	118.810
H4	C3	H5	116.896	H7	C1	H8	108.269
H7	C1	H9	108.269	H8	C1	H9	106.519

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.322
2	C	0.049
3	C	-0.415
4	H	0.110
5	H	0.125
6	H	0.097
7	H	0.109
8	H	0.123
9	H	0.123

	x	y	z	Total
	-0.435	-0.057	0.000	0.439
CHELPG
AIM
ESP

	x	y	z
x	7.844	0.099	0.000
y	0.099	5.613	0.000
z	0.000	0.000	4.867

<r²>	55.435
(<r²>)^1/2	7.445

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)