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	hartrees
Energy at 0K	-117.960354
Energy at 298.15K
HF Energy	-117.960354
Nuclear repulsion energy	70.808701

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'	3206	3094	19.65	70.25	0.59	0.75
2	A'	3126	3017	5.89	181.49	0.12	0.21
3	A'	3118	3010	30.67	16.62	0.40	0.57
4	A'	3091	2983	10.63	90.22	0.67	0.80
5	A'	3010	2906	26.81	215.91	0.03	0.05
6	A'	1703	1644	15.59	35.73	0.04	0.08
7	A'	1502	1450	13.91	5.01	0.53	0.70
8	A'	1456	1405	1.15	20.88	0.38	0.56
9	A'	1411	1362	1.29	2.40	0.67	0.80
10	A'	1329	1283	0.07	21.31	0.26	0.42
11	A'	1192	1151	0.26	0.99	0.72	0.84
12	A'	941	908	3.23	0.20	0.73	0.84
13	A'	924	892	2.89	7.20	0.04	0.09
14	A'	410	396	1.05	2.04	0.34	0.51
15	A"	3056	2949	19.84	89.01	0.75	0.86
16	A"	1489	1437	6.08	4.40	0.75	0.86
17	A"	1071	1034	4.47	0.79	0.75	0.86
18	A"	1030	994	11.97	0.52	0.75	0.86
19	A"	944	912	43.89	2.75	0.75	0.86
20	A"	587	567	12.20	1.23	0.75	0.86
21	A"	208	200	0.49	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.502	0.000
C2	0.000	0.474	0.000
C3	1.289	0.147	0.000
H4	1.610	-0.890	0.000
H5	2.067	0.901	0.000
H6	-0.273	1.527	0.000
H7	-0.774	-1.532	0.000
H8	-1.774	-0.360	0.878
H9	-1.774	-0.360	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4976	2.5098	2.7732	3.4961	2.2052	1.0916	1.0947	1.0947
C2	1.4976		1.3298	2.1106	2.1102	1.0879	2.1506	2.1481	2.1481
C3	2.5098	1.3298		1.0855	1.0835	2.0846	2.6598	3.2262	3.2262
H4	2.7732	2.1106	1.0855		1.8483	3.0645	2.4694	3.5361	3.5361
H5	3.4961	2.1102	1.0835	1.8483		2.4220	3.7403	4.1366	4.1366
H6	2.2052	1.0879	2.0846	3.0645	2.4220		3.1003	2.5667	2.5667
H7	1.0916	2.1506	2.6598	2.4694	3.7403	3.1003		1.7729	1.7729
H8	1.0947	2.1481	3.2262	3.5361	4.1366	2.5667	1.7729		1.7561
H9	1.0947	2.1481	3.2262	3.5361	4.1366	2.5667	1.7729	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.050	C1	C2	H6	116.155
C2	C1	H7	111.354	C2	C1	H8	110.963
C2	C1	H9	110.963	C2	C3	H4	121.489
C2	C3	H5	121.617	C3	C2	H6	118.795
H4	C3	H5	116.894	H7	C1	H8	108.366
H7	C1	H9	108.366	H8	C1	H9	106.659

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: TPSSh/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	-0.161
2	C	-0.128
3	C	-0.598
4	H	0.086
5	H	0.259
6	H	0.176
7	H	0.115
8	H	0.126
9	H	0.126

	x	y	z	Total
	-0.409	-0.054	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	7.743	0.101	0.000
y	0.101	5.600	0.000
z	0.000	0.000	4.789

<r²>	55.147
(<r²>)^1/2	7.426

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)