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	hartrees
Energy at 0K	-117.912517
Energy at 298.15K
HF Energy	-117.912517
Nuclear repulsion energy	70.995768

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'	3243	3097	14.75	62.63	0.60	0.75
2	A'	3163	3021	11.97	134.41	0.15	0.26
3	A'	3149	3008	18.20	46.85	0.18	0.30
4	A'	3130	2990	8.51	85.33	0.72	0.84
5	A'	3044	2908	21.53	185.98	0.02	0.04
6	A'	1740	1662	16.22	27.86	0.09	0.16
7	A'	1500	1433	16.83	5.22	0.66	0.79
8	A'	1458	1393	0.80	19.56	0.51	0.68
9	A'	1414	1351	2.57	2.44	0.74	0.85
10	A'	1338	1278	0.04	18.99	0.32	0.49
11	A'	1201	1148	0.37	1.47	0.74	0.85
12	A'	956	913	3.35	0.09	0.72	0.83
13	A'	937	895	3.68	6.47	0.09	0.16
14	A'	436	416	1.03	1.78	0.42	0.60
15	A"	3104	2965	15.77	82.20	0.75	0.86
16	A"	1485	1418	7.74	6.45	0.75	0.86
17	A"	1082	1033	2.87	1.22	0.75	0.86
18	A"	1037	991	10.31	0.63	0.75	0.86
19	A"	962	919	51.01	1.94	0.75	0.86
20	A"	597	571	13.32	3.55	0.75	0.86
21	A"	201	192	0.48	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.131	-0.504	0.000
C2	0.000	0.473	0.000
C3	1.284	0.150	0.000
H4	1.606	-0.885	0.000
H5	2.057	0.907	0.000
H6	-0.275	1.524	0.000
H7	-0.770	-1.532	0.000
H8	-1.767	-0.364	0.877
H9	-1.767	-0.364	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4949	2.5027	2.7640	3.4871	2.2012	1.0899	1.0922	1.0922
C2	1.4949		1.3240	2.1031	2.1026	1.0862	2.1476	2.1429	2.1429
C3	2.5027	1.3240		1.0842	1.0820	2.0777	2.6549	3.2163	3.2163
H4	2.7640	2.1031	1.0842		1.8481	3.0561	2.4623	3.5244	3.5244
H5	3.4871	2.1026	1.0820	1.8481		2.4122	3.7338	4.1244	4.1244
H6	2.2012	1.0862	2.0777	3.0561	2.4122		3.0956	2.5608	2.5608
H7	1.0899	2.1476	2.6549	2.4623	3.7338	3.0956		1.7693	1.7693
H8	1.0922	2.1429	3.2163	3.5244	4.1244	2.5608	1.7693		1.7538
H9	1.0922	2.1429	3.2163	3.5244	4.1244	2.5608	1.7693	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.094	C1	C2	H6	116.145
C2	C1	H7	111.412	C2	C1	H8	110.888
C2	C1	H9	110.888	C2	C3	H4	121.379
C2	C3	H5	121.503	C3	C2	H6	118.761
H4	C3	H5	117.118	H7	C1	H8	108.343
H7	C1	H9	108.343	H8	C1	H9	106.801

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/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	-0.167
2	C	-0.117
3	C	-0.223
4	H	0.079
5	H	0.097
6	H	0.098
7	H	0.070
8	H	0.082
9	H	0.082

	x	y	z	Total
	-0.414	-0.047	0.000	0.417
CHELPG
AIM
ESP

	x	y	z
x	7.427	-0.019	0.000
y	-0.019	5.186	0.000
z	0.000	0.000	4.237

<r²>	54.832
(<r²>)^1/2	7.405

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)