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	hartrees
Energy at 0K	-117.656667
Energy at 298.15K
HF Energy	-117.116506
Nuclear repulsion energy	70.876007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3042	15.31
2	A'	3180	2969	9.71
3	A'	3166	2956	16.07
4	A'	3141	2933	11.59
5	A'	3056	2853	20.84
6	A'	1743	1627	8.91
7	A'	1518	1417	12.33
8	A'	1475	1378	0.95
9	A'	1428	1333	1.44
10	A'	1341	1252	0.25
11	A'	1208	1128	0.15
12	A'	956	892	3.12
13	A'	943	881	1.65
14	A'	426	397	0.85
15	A"	3117	2911	18.69
16	A"	1504	1404	6.02
17	A"	1087	1015	3.26
18	A"	1037	968	12.24
19	A"	959	896	41.26
20	A"	597	557	10.87
21	A"	202	189	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.501	0.000
C2	0.000	0.479	0.000
C3	1.287	0.144	0.000
H4	1.598	-0.893	0.000
H5	2.065	0.894	0.000
H6	-0.267	1.530	0.000
H7	-0.768	-1.527	0.000
H8	-1.770	-0.364	0.877
H9	-1.770	-0.364	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4997	2.5069	2.7617	3.4913	2.2087	1.0893	1.0913	1.0913
C2	1.4997		1.3300	2.1063	2.1064	1.0846	2.1470	2.1476	2.1476
C3	2.5069	1.3300		1.0826	1.0807	2.0826	2.6479	3.2206	3.2206
H4	2.7617	2.1063	1.0826		1.8470	3.0579	2.4492	3.5204	3.5204
H5	3.4913	2.1064	1.0807	1.8470		2.4175	3.7258	4.1302	4.1302
H6	2.2087	1.0846	2.0826	3.0579	2.4175		3.0969	2.5719	2.5719
H7	1.0893	2.1470	2.6479	2.4492	3.7258	3.0969		1.7677	1.7677
H8	1.0913	2.1476	3.2206	3.5204	4.1302	2.5719	1.7677		1.7549
H9	1.0913	2.1476	3.2206	3.5204	4.1302	2.5719	1.7677	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.624	C1	C2	H6	116.527
C2	C1	H7	111.055	C2	C1	H8	110.985
C2	C1	H9	110.985	C2	C3	H4	121.289
C2	C3	H5	121.459	C3	C2	H6	118.849
H4	C3	H5	117.253	H7	C1	H8	108.316
H7	C1	H9	108.316	H8	C1	H9	107.036

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCD/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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All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)