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	hartrees
Energy at 0K	-117.960107
Energy at 298.15K
HF Energy	-117.960107
Nuclear repulsion energy	70.881269

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'	3215	3215	17.21	66.65	0.60	0.75
2	A'	3133	3133	3.30	176.27	0.13	0.23
3	A'	3126	3126	29.76	12.85	0.75	0.86
4	A'	3094	3094	10.32	89.29	0.68	0.81
5	A'	3017	3017	24.17	193.90	0.03	0.06
6	A'	1711	1711	15.54	23.11	0.08	0.15
7	A'	1495	1495	14.88	5.49	0.65	0.79
8	A'	1454	1454	0.85	21.06	0.48	0.65
9	A'	1412	1412	1.90	3.40	0.63	0.78
10	A'	1332	1332	0.05	19.98	0.33	0.49
11	A'	1194	1194	0.33	1.54	0.75	0.86
12	A'	952	952	3.15	0.15	0.75	0.85
13	A'	925	925	3.41	6.04	0.09	0.16
14	A'	427	427	1.05	1.79	0.41	0.58
15	A"	3059	3059	18.76	87.58	0.75	0.86
16	A"	1480	1480	6.86	6.92	0.75	0.86
17	A"	1075	1075	2.61	0.93	0.75	0.86
18	A"	1029	1029	10.62	0.66	0.75	0.86
19	A"	949	949	47.27	1.63	0.75	0.86
20	A"	593	593	12.64	3.75	0.75	0.86
21	A"	207	207	0.47	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.504	0.000
C2	0.000	0.472	0.000
C3	1.288	0.151	0.000
H4	1.615	-0.882	0.000
H5	2.061	0.908	0.000
H6	-0.276	1.523	0.000
H7	-0.776	-1.534	0.000
H8	-1.773	-0.364	0.876
H9	-1.773	-0.364	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4967	2.5094	2.7749	3.4934	2.2016	1.0903	1.0933	1.0933
C2	1.4967		1.3273	2.1075	2.1064	1.0866	2.1508	2.1473	2.1473
C3	2.5094	1.3273		1.0839	1.0818	2.0803	2.6644	3.2253	3.2253
H4	2.7749	2.1075	1.0839		1.8452	3.0594	2.4778	3.5373	3.5373
H5	3.4934	2.1064	1.0818	1.8452		2.4163	3.7431	4.1334	4.1334
H6	2.2016	1.0866	2.0803	3.0594	2.4163		3.0976	2.5634	2.5634
H7	1.0903	2.1508	2.6644	2.4778	3.7431	3.0976		1.7693	1.7693
H8	1.0933	2.1473	3.2253	3.5373	4.1334	2.5634	1.7693		1.7526
H9	1.0933	2.1473	3.2253	3.5373	4.1334	2.5634	1.7693	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.290	C1	C2	H6	116.006
C2	C1	H7	111.521	C2	C1	H8	111.048
C2	C1	H9	111.048	C2	C3	H4	121.536
C2	C3	H5	121.603	C3	C2	H6	118.704
H4	C3	H5	116.861	H7	C1	H8	108.242
H7	C1	H9	108.242	H8	C1	H9	106.548

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.191
2	C	-0.108
3	C	-0.226
4	H	0.084
5	H	0.100
6	H	0.095
7	H	0.074
8	H	0.086
9	H	0.086

	x	y	z	Total
	-0.412	-0.046	0.000	0.414
CHELPG
AIM
ESP

	x	y	z
x	7.536	0.017	0.000
y	0.017	5.258	0.000
z	0.000	0.000	4.252

<r²>	55.199
(<r²>)^1/2	7.430

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)