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	hartrees
Energy at 0K	-1077.126520
Energy at 298.15K
HF Energy	-1076.855467
Nuclear repulsion energy	358.085937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3054	3.32
2	A	3177	3014	19.47
3	A	3160	2998	36.13
4	A	3153	2991	10.01
5	A	3146	2985	0.28
6	A	3128	2968	2.20
7	A	3088	2930	27.08
8	A	3086	2927	6.26
9	A	1558	1478	7.01
10	A	1549	1469	6.49
11	A	1532	1453	2.36
12	A	1528	1449	5.78
13	A	1463	1388	2.96
14	A	1438	1364	0.18
15	A	1378	1307	6.03
16	A	1366	1296	3.22
17	A	1336	1268	11.19
18	A	1286	1220	14.84
19	A	1240	1176	11.06
20	A	1156	1096	1.15
21	A	1131	1073	1.64
22	A	1096	1040	3.73
23	A	1056	1002	0.56
24	A	976	926	9.21
25	A	854	810	9.23
26	A	837	794	6.32
27	A	756	718	48.51
28	A	675	640	43.39
29	A	469	445	1.98
30	A	392	372	1.63
31	A	300	284	0.05
32	A	244	232	0.67
33	A	224	213	2.68
34	A	192	182	3.64
35	A	119	113	3.74
36	A	97	92	1.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.789	0.971	1.503
H2	-1.169	-1.758	-0.190
H3	-0.975	-0.897	1.355
C4	-1.016	-0.784	0.272
H5	0.172	0.019	-1.332
Cl6	1.583	-1.354	-0.032
C7	0.255	-0.128	-0.254
C8	0.616	1.178	0.442
H9	2.727	1.283	-0.084
H10	2.002	2.838	0.349
H11	1.656	2.112	-1.224
C12	1.823	1.891	-0.166
H13	-0.264	1.827	0.378
Cl14	-2.465	0.217	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7611	2.5732	2.8028	3.0540	2.8966	2.1405	1.0952	2.5246	2.5078	3.0811	2.1684	1.7626	3.7125
H2	3.7611		1.7794	1.0883	2.5021	2.7851	2.1650	3.4932	4.9435	5.6095	4.9011	4.7184	3.7406	2.3637
H3	2.5732	1.7794		1.0900	3.0621	2.9448	2.1666	2.7692	4.5309	4.8808	4.7566	4.2323	2.9795	2.3720
C4	2.8028	1.0883	1.0900		2.1518	2.6775	1.5243	2.5578	4.2912	4.7155	4.2147	3.9253	2.7193	1.8037
H5	3.0540	2.5021	3.0621	2.1518		2.3596	1.0914	2.1650	3.1123	3.7580	2.5674	2.7548	2.5265	2.9111
Cl6	2.8966	2.7851	2.9448	2.6775	2.3596		1.8202	2.7512	2.8756	4.2300	3.6661	3.2563	3.7006	4.3429
C7	2.1405	2.1650	2.1666	1.5243	1.0914	1.8202		1.5234	2.8517	3.4949	2.8143	2.5577	2.1195	2.7462
C8	1.0952	3.4932	2.7692	2.5578	2.1650	2.7512	1.5234		2.1784	2.1647	2.1748	1.5281	1.0950	3.2757
H9	2.5246	4.9435	4.5309	4.2912	3.1123	2.8756	2.8517	2.1784		1.7692	1.7708	1.0921	3.0750	5.3013
H10	2.5078	5.6095	4.8808	4.7155	3.7580	4.2300	3.4949	2.1647	1.7692		1.7676	1.0932	2.4815	5.2007
H11	3.0811	4.9011	4.7566	4.2147	2.5674	3.6661	2.8143	2.1748	1.7708	1.7676		1.0944	2.5168	4.6694
C12	2.1684	4.7184	4.2323	3.9253	2.7548	3.2563	2.5577	1.5281	1.0921	1.0932	1.0944		2.1578	4.6041
H13	1.7626	3.7406	2.9795	2.7193	2.5265	3.7006	2.1195	1.0950	3.0750	2.4815	2.5168	2.1578		2.7720
Cl14	3.7125	2.3637	2.3720	1.8037	2.9111	4.3429	2.7462	3.2757	5.3013	5.2007	4.6694	4.6041	2.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.551	H1	C8	C12	110.406
H1	C8	H13	107.172	H2	C4	H3	109.547
H2	C4	C7	110.823	H2	C4	Cl14	107.021
H3	C4	C7	110.845	H3	C4	Cl14	107.538
C4	C7	H5	109.588	C4	C7	Cl6	106.034
C4	C7	C8	114.122	H5	C7	Cl6	105.526
H5	C7	C8	110.700	Cl6	C7	C8	110.426
C7	C4	Cl14	110.937	C7	C8	C12	113.899
C7	C8	H13	106.952	C8	C12	H9	111.400
C8	C12	H10	110.243	C8	C12	H11	110.971
H9	C12	H10	108.118	H9	C12	H11	108.174
H10	C12	H11	107.810	C12	C8	H13	109.594

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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 C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)