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	hartrees
Energy at 0K	-613.686186
Energy at 298.15K	-613.693251
HF Energy	-613.686186
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3136	14.48
2	A	3128	3074	9.57
3	A	3110	3057	12.28
4	A	3103	3050	7.18
5	A	3093	3040	3.30
6	A	3073	3021	8.53
7	A	3000	2949	11.89
8	A	1663	1635	0.95
9	A	1528	1502	5.23
10	A	1521	1495	7.32
11	A	1480	1455	9.48
12	A	1433	1408	11.75
13	A	1343	1320	2.39
14	A	1333	1311	0.53
15	A	1230	1209	10.63
16	A	1181	1161	35.48
17	A	1089	1070	4.65
18	A	1047	1029	20.29
19	A	1012	994	26.89
20	A	990	973	8.34
21	A	943	927	47.80
22	A	859	845	12.34
23	A	692	680	37.10
24	A	578	568	27.00
25	A	430	423	16.77
26	A	320	315	1.51
27	A	294	289	3.80
28	A	274	269	7.35
29	A	256	251	1.18
30	A	97	95	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.199	-0.863	0.453
C2	1.221	-0.086	0.425
H3	2.439	-0.634	-1.227
C4	2.342	-0.550	-0.144
H5	0.187	0.285	-1.436
C6	0.047	0.393	-0.356
H7	-0.658	1.811	1.123
H8	-1.365	2.038	-0.504
H9	0.333	2.518	-0.190
C10	-0.451	1.780	0.045
H11	1.125	-0.012	1.510
Cl12	-1.424	-0.845	0.027

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1247	1.8578	1.0894	3.7358	3.4882	4.7403	5.4916	4.4783	4.5245	2.4783	4.6426
C2	2.1247		2.1248	1.3402	2.1615	1.4900	2.7594	3.4731	2.8191	2.5342	1.0914	2.7813
H3	1.8578	2.1248		1.0911	2.4417	2.7458	4.5927	4.7049	3.9307	3.9750	3.0994	4.0673
C4	1.0894	1.3402	1.0911		2.6484	2.4912	4.0223	4.5357	3.6678	3.6425	2.1228	3.7822
H5	3.7358	2.1615	2.4417	2.6484		1.0944	3.0966	2.5200	2.5620	2.1991	3.1059	2.4517
C6	3.4882	1.4900	2.7458	2.4912	1.0944		2.1660	2.1724	2.1506	1.5269	2.1929	1.9606
H7	4.7403	2.7594	4.5927	4.0223	3.0966	2.1660		1.7883	1.7905	1.0980	2.5790	2.9735
H8	5.4916	3.4731	4.7049	4.5357	2.5200	2.1724	1.7883		1.7927	1.0971	3.8025	2.9321
H9	4.4783	2.8191	3.9307	3.6678	2.5620	2.1506	1.7905	1.7927		1.1021	3.1495	3.8011
C10	4.5245	2.5342	3.9750	3.6425	2.1991	1.5269	1.0980	1.0971	1.1021		2.8003	2.8000
H11	2.4783	1.0914	3.0994	2.1228	3.1059	2.1929	2.5790	3.8025	3.1495	2.8003		3.0645
Cl12	4.6426	2.7813	4.0673	3.7822	2.4517	1.9606	2.9735	2.9321	3.8011	2.8000	3.0645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.647	H1	C4	H3	116.799
C2	C4	H3	121.554	C2	C6	H5	110.567
C2	C6	C10	112.393	C2	C6	Cl12	108.586
C4	C2	C6	123.586	C4	C2	H11	121.006
H5	C6	C10	111.025	H5	C6	Cl12	105.609
C6	C2	H11	115.393	C6	C10	H7	110.227
C6	C10	H8	110.688	C6	C10	H9	109.180
H7	C10	H8	108.792	H7	C10	H9	108.829
H8	C10	H9	109.091	C10	C6	Cl12	108.377

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: B97D3/3-21G

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 CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)