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	hartrees
Energy at 0K	-1077.444404
Energy at 298.15K	-1077.453046
Nuclear repulsion energy	355.594311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	3059	0.00
2	A_g	3071	3047	0.00
3	A_g	3057	3034	0.00
4	A_g	2993	2971	0.00
5	A_g	1500	1488	0.00
6	A_g	1496	1485	0.00
7	A_g	1425	1414	0.00
8	A_g	1384	1374	0.00
9	A_g	1236	1227	0.00
10	A_g	1167	1158	0.00
11	A_g	1119	1111	0.00
12	A_g	1013	1006	0.00
13	A_g	826	820	0.00
14	A_g	593	588	0.00
15	A_g	464	461	0.00
16	A_g	313	311	0.00
17	A_g	252	250	0.00
18	A_g	221	219	0.00
19	A_u	3089	3066	35.80
20	A_u	3077	3053	17.62
21	A_u	3062	3039	6.51
22	A_u	2993	2970	16.40
23	A_u	1501	1489	17.42
24	A_u	1493	1482	16.06
25	A_u	1425	1414	26.84
26	A_u	1323	1312	3.63
27	A_u	1176	1167	52.93
28	A_u	1077	1069	12.54
29	A_u	1023	1015	17.93
30	A_u	971	963	27.12
31	A_u	531	527	109.69
32	A_u	336	333	4.68
33	A_u	317	315	6.31
34	A_u	233	231	4.02
35	A_u	191	189	6.62
36	A_u	65	65	4.97

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.998	1.250	-1.653
Cl2	0.998	-1.250	1.653
C3	-1.902	-0.448	0.414
C4	1.902	0.448	-0.414
C5	-0.660	0.382	0.086
C6	0.660	-0.382	-0.086
H7	-2.801	0.185	0.402
H8	2.801	-0.185	-0.402
H9	1.795	0.889	-1.418
H10	-1.795	-0.889	1.418
H11	-2.038	-1.263	-0.314
H12	2.038	1.263	0.314
H13	0.533	-1.243	-0.757
H14	-0.533	1.243	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.5996	2.8229	3.2539	1.9722	2.8048	2.9341	4.2494	2.8257	3.8259	3.0314	3.6175	3.0592	2.4537
Cl2	4.5996		3.2539	2.8229	2.8048	1.9722	4.2494	2.9341	3.8259	2.8257	3.6175	3.0314	2.4537	3.0592
C3	2.8229	3.2539		3.9946	1.5290	2.6114	1.0998	4.7809	4.3368	1.1021	1.1018	4.2968	2.8163	2.2018
C4	3.2539	2.8229	3.9946		2.6114	1.5290	4.7809	1.0998	1.1021	4.3368	4.2968	1.1018	2.2018	2.8163
C5	1.9722	2.8048	1.5290	2.6114		1.5353	2.1733	3.5417	2.9234	2.1625	2.1831	2.8479	2.1849	1.0984
C6	2.8048	1.9722	2.6114	1.5290	1.5353		3.5417	2.1733	2.1625	2.9234	2.8479	2.1831	1.0984	2.1849
H7	2.9341	4.2494	1.0998	4.7809	2.1733	3.5417		5.6725	4.9934	1.7884	1.7873	4.9590	3.8081	2.5276
H8	4.2494	2.9341	4.7809	1.0998	3.5417	2.1733	5.6725		1.7884	4.9934	4.9590	1.7873	2.5276	3.8081
H9	2.8257	3.8259	4.3368	1.1021	2.9234	2.1625	4.9934	1.7884		4.9080	4.5323	1.7890	2.5635	3.2053
H10	3.8259	2.8257	1.1021	4.3368	2.1625	2.9234	1.7884	4.9934	4.9080		1.7890	4.5323	3.2053	2.5635
H11	3.0314	3.6175	1.1018	4.2968	2.1831	2.8479	1.7873	4.9590	4.5323	1.7890		4.8369	2.6092	3.1131
H12	3.6175	3.0314	4.2968	1.1018	2.8479	2.1831	4.9590	1.7873	1.7890	4.5323	4.8369		3.1131	2.6092
H13	3.0592	2.4537	2.8163	2.2018	2.1849	1.0984	3.8081	2.5276	2.5635	3.2053	2.6092	3.1131		3.0989
H14	2.4537	3.0592	2.2018	2.8163	1.0984	2.1849	2.5276	3.8081	3.2053	2.5635	3.1131	2.6092	3.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	106.784	Cl1	C5	C6	105.516
Cl1	C5	H14	102.320	Cl2	C6	C4	106.784
Cl2	C6	C5	105.516	Cl2	C6	H13	102.320
C3	C5	C6	116.903	C3	C5	H14	112.842
C4	C6	C5	116.903	C4	C6	H13	112.842
C5	C3	H7	110.467	C5	C3	H10	109.488
C5	C3	H11	111.126	C5	C6	H13	111.021
C6	C4	H8	110.467	C6	C4	H9	109.488
C6	C4	H12	111.126	C6	C5	H14	111.021
H7	C3	H10	108.621	H7	C3	H11	108.545
H8	C4	H9	108.621	H8	C4	H12	108.545
H9	C4	H12	108.533	H10	C3	H11	108.533

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

using model chemistry: BLYP/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	-0.095
2	Cl	-0.095
3	C	-0.354
4	C	-0.354
5	C	-0.205
6	C	-0.205
7	H	0.152
8	H	0.152
9	H	0.167
10	H	0.167
11	H	0.148
12	H	0.148
13	H	0.186
14	H	0.186

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	312.909
(<r²>)^1/2	17.689

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

using model chemistry: BLYP/6-31G

States and conformations

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