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	hartrees
Energy at 0K	-1077.119696
Energy at 298.15K	-1077.128512
Nuclear repulsion energy	366.251741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	3046	0.00
2	A_g	3066	3038	0.00
3	A_g	3016	2989	0.00
4	A_g	2988	2961	0.00
5	A_g	1442	1429	0.00
6	A_g	1440	1427	0.00
7	A_g	1363	1351	0.00
8	A_g	1343	1331	0.00
9	A_g	1235	1224	0.00
10	A_g	1138	1128	0.00
11	A_g	1110	1100	0.00
12	A_g	994	985	0.00
13	A_g	824	817	0.00
14	A_g	669	662	0.00
15	A_g	465	461	0.00
16	A_g	332	329	0.00
17	A_g	273	270	0.00
18	A_g	223	221	0.00
19	A_u	3075	3047	17.94
20	A_u	3067	3039	25.49
21	A_u	3031	3004	8.18
22	A_u	2987	2960	16.24
23	A_u	1443	1430	18.27
24	A_u	1437	1424	12.40
25	A_u	1363	1350	27.04
26	A_u	1273	1262	3.94
27	A_u	1184	1174	35.76
28	A_u	1065	1055	9.34
29	A_u	989	980	35.70
30	A_u	948	940	18.89
31	A_u	622	616	88.95
32	A_u	347	344	3.52
33	A_u	323	320	2.70
34	A_u	235	233	3.27
35	A_u	197	195	2.86
36	A_u	63	63	3.50

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.962	1.195	-1.573
Cl2	0.962	-1.195	1.573
C3	-1.883	-0.441	0.406
C4	1.883	0.441	-0.406
C5	-0.659	0.391	0.056
C6	0.659	-0.391	-0.056
H7	-2.784	0.187	0.399
H8	2.784	-0.187	-0.399
H9	1.768	0.876	-1.409
H10	-1.768	-0.876	1.409
H11	-2.021	-1.257	-0.318
H12	2.021	1.257	0.318
H13	0.526	-1.228	-0.757
H14	-0.526	1.228	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3945	2.7278	3.1660	1.8420	2.7281	2.8674	4.1617	2.7531	3.7189	2.9506	3.5325	2.9580	2.3707
Cl2	4.3945		3.1660	2.7278	2.7281	1.8420	4.1617	2.8674	3.7189	2.7531	3.5325	2.9506	2.3707	2.9580
C3	2.7278	3.1660		3.9519	1.5205	2.5839	1.0981	4.7422	4.2843	1.0991	1.1003	4.2576	2.7887	2.1786
C4	3.1660	2.7278	3.9519		2.5839	1.5205	4.7422	1.0981	1.0991	4.2843	4.2576	1.1003	2.1786	2.7887
C5	1.8420	2.7281	1.5205	2.5839		1.5360	2.1619	3.5202	2.8757	2.1597	2.1701	2.8283	2.1644	1.0998
C6	2.7281	1.8420	2.5839	1.5205	1.5360		3.5202	2.1619	2.1597	2.8757	2.8283	2.1701	1.0998	2.1644
H7	2.8674	4.1617	1.0981	4.7422	2.1619	3.5202		5.6367	4.9454	1.7843	1.7839	4.9227	3.7807	2.5112
H8	4.1617	2.8674	4.7422	1.0981	3.5202	2.1619	5.6367		1.7843	4.9454	4.9227	1.7839	2.5112	3.7807
H9	2.7531	3.7189	4.2843	1.0991	2.8757	2.1597	4.9454	1.7843		4.8486	4.4822	1.7868	2.5282	3.1744
H10	3.7189	2.7531	1.0991	4.2843	2.1597	2.8757	1.7843	4.9454	4.8486		1.7868	4.4822	3.1744	2.5282
H11	2.9506	3.5325	1.1003	4.2576	2.1701	2.8283	1.7839	4.9227	4.4822	1.7868		4.8018	2.5847	3.0924
H12	3.5325	2.9506	4.2576	1.1003	2.8283	2.1701	4.9227	1.7839	1.7868	4.4822	4.8018		3.0924	2.5847
H13	2.9580	2.3707	2.7887	2.1786	2.1644	1.0998	3.7807	2.5112	2.5282	3.1744	2.5847	3.0924		3.0706
H14	2.3707	2.9580	2.1786	2.7887	1.0998	2.1644	2.5112	3.7807	3.1744	2.5282	3.0924	2.5847	3.0706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.057	Cl1	C5	C6	107.382
Cl1	C5	H14	104.549	Cl2	C6	C4	108.057
Cl2	C6	C5	107.382	Cl2	C6	H13	104.549
C3	C5	C6	115.426	C3	C5	H14	111.486
C4	C6	C5	115.426	C4	C6	H13	111.486
C5	C3	H7	110.255	C5	C3	H10	110.024
C5	C3	H11	110.776	C5	C6	H13	109.285
C6	C4	H8	110.255	C6	C4	H9	110.024
C6	C4	H12	110.776	C6	C5	H14	109.285
H7	C3	H10	108.593	H7	C3	H11	108.473
H8	C4	H9	108.593	H8	C4	H12	108.473
H9	C4	H12	108.663	H10	C3	H11	108.663

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

using model chemistry: PBEPBE/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	-0.081
2	Cl	-0.081
3	C	-0.267
4	C	-0.267
5	C	-0.304
6	C	-0.304
7	H	0.150
8	H	0.150
9	H	0.155
10	H	0.155
11	H	0.140
12	H	0.140
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	10.520	-0.504	0.712
y	-0.504	9.490	-2.627
z	0.712	-2.627	11.504

<r²>	295.469
(<r²>)^1/2	17.189

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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