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	hartrees
Energy at 0K	-117.843923
Energy at 298.15K
HF Energy	-117.843923
Nuclear repulsion energy	70.233212

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'	3174	3174	25.02	73.15	0.61	0.76
2	A'	3088	3088	17.37	157.84	0.13	0.24
3	A'	3079	3079	29.85	49.15	0.15	0.26
4	A'	3056	3056	10.51	97.17	0.68	0.81
5	A'	2963	2963	32.53	228.75	0.03	0.06
6	A'	1667	1667	17.32	38.03	0.05	0.09
7	A'	1442	1442	13.02	2.11	0.58	0.73
8	A'	1405	1405	1.52	24.06	0.42	0.59
9	A'	1354	1354	1.29	3.33	0.64	0.78
10	A'	1295	1295	0.06	21.40	0.28	0.44
11	A'	1160	1160	0.29	0.79	0.55	0.71
12	A'	921	921	3.54	0.28	0.61	0.76
13	A'	911	911	2.95	6.85	0.04	0.08
14	A'	421	421	1.05	2.18	0.35	0.52
15	A"	3020	3020	22.79	93.61	0.75	0.86
16	A"	1423	1423	6.09	4.30	0.75	0.86
17	A"	1029	1029	3.61	0.61	0.75	0.86
18	A"	987	987	12.96	0.62	0.75	0.86
19	A"	910	910	42.61	2.95	0.75	0.86
20	A"	569	569	12.29	1.25	0.75	0.86
21	A"	198	198	0.52	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.146	-0.498	0.000
C2	0.000	0.475	0.000
C3	1.301	0.140	0.000
H4	1.621	-0.908	0.000
H5	2.088	0.900	0.000
H6	-0.270	1.541	0.000
H7	-0.789	-1.540	0.000
H8	-1.790	-0.350	0.886
H9	-1.790	-0.350	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5036	2.5290	2.7978	3.5237	2.2188	1.1020	1.1051	1.1051
C2	1.5036		1.3436	2.1316	2.1312	1.0992	2.1648	2.1610	2.1610
C3	2.5290	1.3436		1.0963	1.0943	2.1051	2.6821	3.2526	3.2526
H4	2.7978	2.1316	1.0963		1.8679	3.0947	2.4920	3.5684	3.5684
H5	3.5237	2.1312	1.0943	1.8679		2.4442	3.7732	4.1701	4.1701
H6	2.2188	1.0992	2.1051	3.0947	2.4442		3.1246	2.5826	2.5826
H7	1.1020	2.1648	2.6821	2.4920	3.7732	3.1246		1.7897	1.7897
H8	1.1051	2.1610	3.2526	3.5684	4.1701	2.5826	1.7897		1.7719
H9	1.1051	2.1610	3.2526	3.5684	4.1701	2.5826	1.7897	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.213	C1	C2	H6	116.103
C2	C1	H7	111.436	C2	C1	H8	110.949
C2	C1	H9	110.949	C2	C3	H4	121.435
C2	C3	H5	121.559	C3	C2	H6	118.684
H4	C3	H5	117.007	H7	C1	H8	108.372
H7	C1	H9	108.372	H8	C1	H9	106.587

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.470
2	C	0.980
3	C	0.626
4	H	-0.509
5	H	-0.456
6	H	-0.597
7	H	-0.279
8	H	-0.118
9	H	-0.118

	x	y	z	Total
	-0.434	-0.056	0.000	0.437
CHELPG
AIM
ESP

	x	y	z
x	8.061	0.095	0.000
y	0.095	5.798	0.000
z	0.000	0.000	4.997

<r²>	55.957
(<r²>)^1/2	7.480

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)