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	hartrees
Energy at 0K	-117.851801
Energy at 298.15K
HF Energy	-117.666394
Nuclear repulsion energy	70.974068

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'	3237	3237	14.91	63.83	0.59	0.74
2	A'	3157	3157	4.78	178.12	0.11	0.21
3	A'	3149	3149	23.81	15.55	0.40	0.57
4	A'	3120	3120	9.93	80.01	0.70	0.82
5	A'	3043	3043	22.89	206.07	0.02	0.04
6	A'	1709	1709	14.61	31.89	0.03	0.06
7	A'	1510	1510	14.70	5.11	0.52	0.69
8	A'	1463	1463	1.05	17.42	0.39	0.56
9	A'	1422	1422	1.73	1.48	0.75	0.86
10	A'	1334	1334	0.05	20.61	0.25	0.41
11	A'	1201	1201	0.21	0.91	0.68	0.81
12	A'	953	953	3.43	0.21	0.66	0.79
13	A'	934	934	2.60	7.48	0.05	0.09
14	A'	426	426	1.00	1.98	0.33	0.49
15	A"	3093	3093	16.10	80.72	0.75	0.86
16	A"	1496	1496	6.65	4.12	0.75	0.86
17	A"	1084	1084	2.94	0.79	0.75	0.86
18	A"	1033	1033	11.79	0.62	0.75	0.86
19	A"	949	949	44.97	2.72	0.75	0.86
20	A"	594	594	12.13	1.00	0.75	0.86
21	A"	208	208	0.47	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.499	0.000
C2	0.000	0.474	0.000
C3	1.287	0.144	0.000
H4	1.602	-0.891	0.000
H5	2.062	0.895	0.000
H6	-0.267	1.525	0.000
H7	-0.773	-1.525	0.000
H8	-1.769	-0.359	0.876
H9	-1.769	-0.359	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4946	2.5052	2.7643	3.4871	2.2013	1.0882	1.0906	1.0906
C2	1.4946		1.3288	2.1048	2.1045	1.0837	2.1440	2.1427	2.1427
C3	2.5052	1.3288		1.0815	1.0795	2.0791	2.6516	3.2188	3.2188
H4	2.7643	2.1048	1.0815		1.8443	3.0543	2.4587	3.5236	3.5236
H5	3.4871	2.1045	1.0795	1.8443		2.4129	3.7280	4.1253	4.1253
H6	2.2013	1.0837	2.0791	3.0543	2.4129		3.0917	2.5632	2.5632
H7	1.0882	2.1440	2.6516	2.4587	3.7280	3.0917		1.7662	1.7662
H8	1.0906	2.1427	3.2188	3.5236	4.1253	2.5632	1.7662		1.7511
H9	1.0906	2.1427	3.2188	3.5236	4.1253	2.5632	1.7662	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.968	C1	C2	H6	116.347
C2	C1	H7	111.250	C2	C1	H8	111.000
C2	C1	H9	111.000	C2	C3	H4	121.342
C2	C3	H5	121.479	C3	C2	H6	118.685
H4	C3	H5	117.179	H7	C1	H8	108.315
H7	C1	H9	108.315	H8	C1	H9	106.799

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULLultrafine/daug-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: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)