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	hartrees
Energy at 0K	-57.224431
Energy at 298.15K	-57.233231
Nuclear repulsion energy	134.001397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	3036	0.00
2	A_g	3108	3029	0.00
3	A_g	3087	3009	0.00
4	A_g	3014	2937	0.00
5	A_g	1514	1476	0.00
6	A_g	1510	1472	0.00
7	A_g	1439	1402	0.00
8	A_g	1401	1365	0.00
9	A_g	1264	1232	0.00
10	A_g	1189	1158	0.00
11	A_g	1145	1116	0.00
12	A_g	1033	1007	0.00
13	A_g	843	822	0.00
14	A_g	637	620	0.00
15	A_g	464	452	0.00
16	A_g	322	314	0.00
17	A_g	260	254	0.00
18	A_g	217	211	0.00
19	A_u	3121	3042	55.28
20	A_u	3113	3034	30.09
21	A_u	3095	3016	5.35
22	A_u	3013	2936	26.72
23	A_u	1515	1476	18.50
24	A_u	1507	1469	18.62
25	A_u	1440	1403	31.60
26	A_u	1326	1292	3.25
27	A_u	1209	1178	46.62
28	A_u	1098	1070	13.35
29	A_u	1034	1008	24.82
30	A_u	983	958	22.03
31	A_u	576	562	108.57
32	A_u	340	331	4.85
33	A_u	320	312	4.86
34	A_u	231	225	4.22
35	A_u	191	186	5.31
36	A_u	62	60	4.90

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.994	1.238	-1.633
Cl2	0.994	-1.238	1.633
C3	-1.906	-0.448	0.415
C4	1.906	0.448	-0.415
C5	-0.663	0.388	0.079
C6	0.663	-0.388	-0.079
H7	-2.800	0.182	0.401
H8	2.800	-0.182	-0.401
H9	1.798	0.885	-1.414
H10	-1.798	-0.885	1.414
H11	-2.040	-1.260	-0.310
H12	2.040	1.260	0.310
H13	0.535	-1.237	-0.756
H14	-0.535	1.237	0.756

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.5554	2.8052	3.2431	1.9396	2.7939	2.9180	4.2348	2.8225	3.7996	3.0138	3.6027	3.0384	2.4324
Cl2	4.5554		3.2431	2.8052	2.7939	1.9396	4.2348	2.9180	3.7996	2.8225	3.6027	3.0138	2.4324	3.0384
C3	2.8052	3.2431		4.0028	1.5354	2.6165	1.0944	4.7839	4.3403	1.0958	1.0963	4.3008	2.8192	2.1990
C4	3.2431	2.8052	4.0028		2.6165	1.5354	4.7839	1.0944	1.0958	4.3403	4.3008	1.0963	2.1990	2.8192
C5	1.9396	2.7939	1.5354	2.6165		1.5443	2.1714	3.5426	2.9206	2.1658	2.1821	2.8492	2.1840	1.0932
C6	2.7939	1.9396	2.6165	1.5354	1.5443		3.5426	2.1714	2.1658	2.9206	2.8492	2.1821	1.0932	2.1840
H7	2.9180	4.2348	1.0944	4.7839	2.1714	3.5426		5.6697	4.9930	1.7805	1.7783	4.9596	3.8044	2.5243
H8	4.2348	2.9180	4.7839	1.0944	3.5426	2.1714	5.6697		1.7805	4.9930	4.9596	1.7783	2.5243	3.8044
H9	2.8225	3.7996	4.3403	1.0958	2.9206	2.1658	4.9930	1.7805		4.9047	4.5324	1.7812	2.5551	3.2050
H10	3.7996	2.8225	1.0958	4.3403	2.1658	2.9206	1.7805	4.9930	4.9047		1.7812	4.5324	3.2050	2.5551
H11	3.0138	3.6027	1.0963	4.3008	2.1821	2.8492	1.7783	4.9596	4.5324	1.7812		4.8347	2.6128	3.1038
H12	3.6027	3.0138	4.3008	1.0963	2.8492	2.1821	4.9596	1.7783	1.7812	4.5324	4.8347		3.1038	2.6128
H13	3.0384	2.4324	2.8192	2.1990	2.1840	1.0932	3.8044	2.5243	2.5551	3.2050	2.6128	3.1038		3.0896
H14	2.4324	3.0384	2.1990	2.8192	1.0932	2.1840	2.5243	3.8044	3.2050	2.5551	3.1038	2.6128	3.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.083	Cl1	C5	C6	106.078
Cl1	C5	H14	103.071	Cl2	C6	C4	107.083
Cl2	C6	C5	106.078	Cl2	C6	H13	103.071
C3	C5	C6	116.339	C3	C5	H14	112.474
C4	C6	C5	116.339	C4	C6	H13	112.474
C5	C3	H7	110.196	C5	C3	H10	109.665
C5	C3	H11	110.931	C5	C6	H13	110.638
C6	C4	H8	110.196	C6	C4	H9	109.665
C6	C4	H12	110.931	C6	C5	H14	110.638
H7	C3	H10	108.768	H7	C3	H11	108.541
H8	C4	H9	108.768	H8	C4	H12	108.541
H9	C4	H12	108.690	H10	C3	H11	108.690

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

using model chemistry: B3LYP/CEP-121G

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	-0.046
2	Cl	-0.046
3	C	-0.423
4	C	-0.423
5	C	-0.257
6	C	-0.257
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177
11	H	0.165
12	H	0.165
13	H	0.207
14	H	0.207

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.785	-0.637	0.880
y	-0.637	9.277	-2.925
z	0.880	-2.925	11.771

<r²>	186.906
(<r²>)^1/2	13.671

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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