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	hartrees
Energy at 0K	-1077.575594
Energy at 298.15K	-1077.584596
Nuclear repulsion energy	368.464202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3029	0.00
2	A_g	3139	3022	0.00
3	A_g	3101	2985	0.00
4	A_g	3061	2947	0.00
5	A_g	1505	1448	0.00
6	A_g	1503	1447	0.00
7	A_g	1425	1372	0.00
8	A_g	1401	1348	0.00
9	A_g	1295	1247	0.00
10	A_g	1184	1140	0.00
11	A_g	1148	1105	0.00
12	A_g	1037	998	0.00
13	A_g	856	824	0.00
14	A_g	704	678	0.00
15	A_g	479	461	0.00
16	A_g	346	333	0.00
17	A_g	284	273	0.00
18	A_g	229	221	0.00
19	A_u	3147	3030	21.50
20	A_u	3142	3025	39.11
21	A_u	3115	2998	6.40
22	A_u	3060	2946	20.81
23	A_u	1507	1451	22.18
24	A_u	1498	1442	11.80
25	A_u	1424	1371	25.25
26	A_u	1326	1276	4.13
27	A_u	1244	1198	39.09
28	A_u	1103	1061	11.74
29	A_u	1029	991	34.43
30	A_u	982	945	18.03
31	A_u	656	632	90.29
32	A_u	360	347	3.16
33	A_u	333	321	2.59
34	A_u	247	237	3.06
35	A_u	202	194	2.56
36	A_u	64	61	3.72

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.961	1.189	-1.558
Cl2	0.961	-1.189	1.558
C3	-1.874	-0.438	0.405
C4	1.874	0.438	-0.405
C5	-0.655	0.390	0.054
C6	0.655	-0.390	-0.054
H7	-2.770	0.184	0.392
H8	2.770	-0.184	-0.392
H9	1.769	0.867	-1.403
H10	-1.769	-0.867	1.403
H11	-2.013	-1.253	-0.311
H12	2.013	1.253	0.311
H13	0.526	-1.217	-0.756
H14	-0.526	1.217	0.756

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3651	2.7088	3.1511	1.8249	2.7141	2.8438	4.1431	2.7528	3.6947	2.9371	3.5121	2.9400	2.3539
Cl2	4.3651		3.1511	2.7088	2.7141	1.8249	4.1431	2.8438	3.6947	2.7528	3.5121	2.9371	2.3539	2.9400
C3	2.7088	3.1511		3.9345	1.5152	2.5718	1.0911	4.7197	4.2721	1.0915	1.0930	4.2402	2.7777	2.1638
C4	3.1511	2.7088	3.9345		2.5718	1.5152	4.7197	1.0911	1.0915	4.2721	4.2402	1.0930	2.1638	2.7777
C5	1.8249	2.7141	1.5152	2.5718		1.5294	2.1517	3.5022	2.8688	2.1543	2.1621	2.8158	2.1529	1.0919
C6	2.7141	1.8249	2.5718	1.5152	1.5294		3.5022	2.1517	2.1543	2.8688	2.8158	2.1621	1.0919	2.1529
H7	2.8438	4.1431	1.0911	4.7197	2.1517	3.5022		5.6081	4.9291	1.7696	1.7698	4.9017	3.7611	2.4974
H8	4.1431	2.8438	4.7197	1.0911	3.5022	2.1517	5.6081		1.7696	4.9291	4.9017	1.7698	2.4974	3.7611
H9	2.7528	3.6947	4.2721	1.0915	2.8688	2.1543	4.9291	1.7696		4.8377	4.4711	1.7735	2.5119	3.1701
H10	3.6947	2.7528	1.0915	4.2721	2.1543	2.8688	1.7696	4.9291	4.8377		1.7735	4.4711	3.1701	2.5119
H11	2.9371	3.5121	1.0930	4.2402	2.1621	2.8158	1.7698	4.9017	4.4711	1.7735		4.7820	2.5776	3.0737
H12	3.5121	2.9371	4.2402	1.0930	2.8158	2.1621	4.9017	1.7698	1.7735	4.4711	4.7820		3.0737	2.5776
H13	2.9400	2.3539	2.7777	2.1638	2.1529	1.0919	3.7611	2.4974	2.5119	3.1701	2.5776	3.0737		3.0521
H14	2.3539	2.9400	2.1638	2.7777	1.0919	2.1529	2.4974	3.7611	3.1701	2.5119	3.0737	2.5776	3.0521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.029	Cl1	C5	C6	107.694
Cl1	C5	H14	104.805	Cl2	C6	C4	108.029
Cl2	C6	C5	107.694	Cl2	C6	H13	104.805
C3	C5	C6	115.277	C3	C5	H14	111.153
C4	C6	C5	115.277	C4	C6	H13	111.153
C5	C3	H7	110.232	C5	C3	H10	110.419
C5	C3	H11	110.953	C5	C6	H13	109.293
C6	C4	H8	110.232	C6	C4	H9	110.419
C6	C4	H12	110.953	C6	C5	H14	109.293
H7	C3	H10	108.344	H7	C3	H11	108.259
H8	C4	H9	108.344	H8	C4	H12	108.259
H9	C4	H12	108.556	H10	C3	H11	108.556

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

using model chemistry: B3PW91/6-311G*

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	-0.079
2	Cl	-0.079
3	C	-0.620
4	C	-0.620
5	C	-0.339
6	C	-0.339
7	H	0.253
8	H	0.253
9	H	0.262
10	H	0.262
11	H	0.240
12	H	0.240
13	H	0.284
14	H	0.284

	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>	292.281
(<r²>)^1/2	17.096

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

using model chemistry: B3PW91/6-311G*

States and conformations

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