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	hartrees
Energy at 0K	-117.967793
Energy at 298.15K
HF Energy	-117.967793
Nuclear repulsion energy	70.840578

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'	3204	3204	20.79	70.97	0.59	0.74
2	A'	3124	3124	6.10	181.10	0.12	0.22
3	A'	3117	3117	32.51	16.24	0.44	0.61
4	A'	3089	3089	10.70	92.99	0.67	0.80
5	A'	3009	3009	26.79	204.19	0.03	0.06
6	A'	1704	1704	14.48	22.79	0.07	0.13
7	A'	1503	1503	13.49	5.52	0.58	0.73
8	A'	1457	1457	1.10	20.05	0.47	0.64
9	A'	1412	1412	1.27	2.88	0.60	0.75
10	A'	1331	1331	0.09	19.33	0.32	0.48
11	A'	1193	1193	0.25	1.37	0.73	0.84
12	A'	942	942	3.20	0.18	0.59	0.74
13	A'	925	925	2.93	6.35	0.08	0.14
14	A'	413	413	1.05	1.85	0.41	0.58
15	A"	3053	3053	21.28	88.64	0.75	0.86
16	A"	1489	1489	5.95	5.42	0.75	0.86
17	A"	1071	1071	3.87	0.81	0.75	0.86
18	A"	1032	1032	10.86	0.41	0.75	0.86
19	A"	946	946	41.59	1.74	0.75	0.86
20	A"	588	588	11.52	3.05	0.75	0.86
21	A"	208	208	0.45	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.502	0.000
C2	0.000	0.474	0.000
C3	1.288	0.147	0.000
H4	1.609	-0.889	0.000
H5	2.066	0.901	0.000
H6	-0.273	1.527	0.000
H7	-0.773	-1.531	0.000
H8	-1.773	-0.361	0.878
H9	-1.773	-0.361	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4974	2.5087	2.7717	3.4947	2.2044	1.0908	1.0941	1.0941
C2	1.4974		1.3291	2.1094	2.1092	1.0873	2.1498	2.1477	2.1477
C3	2.5087	1.3291		1.0848	1.0828	2.0838	2.6584	3.2248	3.2248
H4	2.7717	2.1094	1.0848		1.8469	3.0630	2.4680	3.5343	3.5343
H5	3.4947	2.1092	1.0828	1.8469		2.4215	3.7383	4.1351	4.1351
H6	2.2044	1.0873	2.0838	3.0630	2.4215		3.0987	2.5659	2.5659
H7	1.0908	2.1498	2.6584	2.4680	3.7383	3.0987		1.7716	1.7716
H8	1.0941	2.1477	3.2248	3.5343	4.1351	2.5659	1.7716		1.7550
H9	1.0941	2.1477	3.2248	3.5343	4.1351	2.5659	1.7716	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.028	C1	C2	H6	116.143
C2	C1	H7	111.348	C2	C1	H8	110.980
C2	C1	H9	110.980	C2	C3	H4	121.496
C2	C3	H5	121.638	C3	C2	H6	118.829
H4	C3	H5	116.867	H7	C1	H8	108.355
H7	C1	H9	108.355	H8	C1	H9	106.652

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: TPSSh/cc-pVQZ

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	-0.476
2	C	-0.204
3	C	-0.366
4	H	0.157
5	H	0.188
6	H	0.205
7	H	0.162
8	H	0.166
9	H	0.166

	x	y	z	Total
	-0.397	-0.045	0.000	0.399
CHELPG
AIM
ESP

	x	y	z
x	7.572	0.067	0.000
y	0.067	5.378	0.000
z	0.000	0.000	4.307

<r²>	55.062
(<r²>)^1/2	7.420

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)