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	hartrees
Energy at 0K	-1074.400440
Energy at 298.15K	-1074.409336
Nuclear repulsion energy	365.426193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	3049	0.00
2	A_g	3093	3030	0.00
3	A_g	3045	2984	0.00
4	A_g	3000	2939	0.00
5	A_g	1468	1438	0.00
6	A_g	1465	1435	0.00
7	A_g	1398	1370	0.00
8	A_g	1378	1350	0.00
9	A_g	1242	1217	0.00
10	A_g	1196	1172	0.00
11	A_g	1158	1135	0.00
12	A_g	1015	995	0.00
13	A_g	864	846	0.00
14	A_g	654	641	0.00
15	A_g	484	474	0.00
16	A_g	333	327	0.00
17	A_g	275	269	0.00
18	A_g	231	226	0.00
19	A_u	3113	3049	10.00
20	A_u	3094	3031	11.51
21	A_u	3063	3001	4.09
22	A_u	3000	2939	8.36
23	A_u	1469	1439	28.82
24	A_u	1461	1431	29.60
25	A_u	1399	1370	74.83
26	A_u	1302	1276	1.87
27	A_u	1184	1160	36.21
28	A_u	1118	1095	5.13
29	A_u	1025	1005	56.25
30	A_u	986	966	20.50
31	A_u	614	601	86.95
32	A_u	345	338	4.10
33	A_u	324	317	3.63
34	A_u	245	240	5.21
35	A_u	201	197	5.05
36	A_u	73	71	4.38

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.945	1.197	-1.612
Cl2	0.945	-1.197	1.612
C3	-1.855	-0.433	0.403
C4	1.855	0.433	-0.403
C5	-0.645	0.385	0.071
C6	0.645	-0.385	-0.071
H7	-2.764	0.188	0.406
H8	2.764	-0.188	-0.406
H9	1.732	0.887	-1.402
H10	-1.732	-0.887	1.402
H11	-1.991	-1.245	-0.333
H12	1.991	1.245	0.333
H13	0.504	-1.237	-0.758
H14	-0.504	1.237	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4375	2.7465	3.1445	1.8916	2.7216	2.8973	4.1393	2.7032	3.7471	2.9478	3.5226	2.9584	2.4110
Cl2	4.4375		3.1445	2.7465	2.7216	1.8916	4.1393	2.8973	3.7471	2.7032	3.5226	2.9478	2.4110	2.9584
C3	2.7465	3.1445		3.8949	1.4980	2.5457	1.1012	4.6962	4.2270	1.1042	1.1043	4.1973	2.7494	2.1783
C4	3.1445	2.7465	3.8949		2.5457	1.4980	4.6962	1.1012	1.1042	4.2270	4.1973	1.1043	2.1783	2.7494
C5	1.8916	2.7216	1.4980	2.5457		1.5098	2.1541	3.4902	2.8410	2.1378	2.1521	2.7857	2.1539	1.1043
C6	2.7216	1.8916	2.5457	1.4980	1.5098		3.4902	2.1541	2.1378	2.8410	2.7857	2.1521	1.1043	2.1539
H7	2.8973	4.1393	1.1012	4.6962	2.1541	3.4902		5.6004	4.8959	1.7929	1.7886	4.8718	3.7505	2.5169
H8	4.1393	2.8973	4.6962	1.1012	3.4902	2.1541	5.6004		1.7929	4.8959	4.8718	1.7886	2.5169	3.7505
H9	2.7032	3.7471	4.2270	1.1042	2.8410	2.1378	4.8959	1.7929		4.7962	4.4211	1.7911	2.5366	3.1284
H10	3.7471	2.7032	1.1042	4.2270	2.1378	2.8410	1.7929	4.8959	4.7962		1.7911	4.4211	3.1284	2.5366
H11	2.9478	3.5226	1.1043	4.1973	2.1521	2.7857	1.7886	4.8718	4.4211	1.7911		4.7438	2.5306	3.0931
H12	3.5226	2.9478	4.1973	1.1043	2.7857	2.1521	4.8718	1.7886	1.7911	4.4211	4.7438		3.0931	2.5306
H13	2.9584	2.4110	2.7494	2.1783	2.1539	1.1043	3.7505	2.5169	2.5366	3.1284	2.5306	3.0931		3.0722
H14	2.4110	2.9584	2.1783	2.7494	1.1043	2.1539	2.5169	3.7505	3.1284	2.5366	3.0931	2.5306	3.0722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.675	Cl1	C5	C6	105.742
Cl1	C5	H14	104.061	Cl2	C6	C4	107.675
Cl2	C6	C5	105.742	Cl2	C6	H13	104.061
C3	C5	C6	115.638	C3	C5	H14	112.785
C4	C6	C5	115.638	C4	C6	H13	112.785
C5	C3	H7	111.019	C5	C3	H10	109.546
C5	C3	H11	110.665	C5	C6	H13	110.000
C6	C4	H8	111.019	C6	C4	H9	109.546
C6	C4	H12	110.665	C6	C5	H14	110.000
H7	C3	H10	108.774	H7	C3	H11	108.384
H8	C4	H9	108.774	H8	C4	H12	108.384
H9	C4	H12	108.387	H10	C3	H11	108.387

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	Cl	-0.024
2	Cl	-0.024
3	C	-0.476
4	C	-0.476
5	C	-0.330
6	C	-0.330
7	H	0.197
8	H	0.197
9	H	0.208
10	H	0.208
11	H	0.191
12	H	0.191
13	H	0.234
14	H	0.234

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.917	-0.565	0.829
y	-0.565	8.445	-2.585
z	0.829	-2.585	10.698

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)