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	hartrees
Energy at 0K	-1069.493315
Energy at 298.15K	-1069.502371
Nuclear repulsion energy	370.877665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	3040	0.00
2	A_g	3081	3026	0.00
3	A_g	3026	2971	0.00
4	A_g	2997	2943	0.00
5	A_g	1487	1461	0.00
6	A_g	1485	1459	0.00
7	A_g	1400	1375	0.00
8	A_g	1354	1330	0.00
9	A_g	1257	1234	0.00
10	A_g	1178	1156	0.00
11	A_g	1137	1117	0.00
12	A_g	1026	1007	0.00
13	A_g	857	842	0.00
14	A_g	693	680	0.00
15	A_g	488	479	0.00
16	A_g	348	342	0.00
17	A_g	289	284	0.00
18	A_g	245	241	0.00
19	A_u	3096	3041	5.91
20	A_u	3082	3027	6.94
21	A_u	3044	2989	3.26
22	A_u	2997	2943	5.42
23	A_u	1488	1462	31.05
24	A_u	1482	1455	25.27
25	A_u	1399	1374	81.52
26	A_u	1303	1280	1.92
27	A_u	1201	1180	30.20
28	A_u	1098	1078	12.32
29	A_u	1027	1008	46.73
30	A_u	992	974	24.26
31	A_u	659	647	67.46
32	A_u	358	351	3.00
33	A_u	331	325	2.07
34	A_u	256	251	3.71
35	A_u	212	208	3.28
36	A_u	78	77	3.14

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.923	1.153	-1.582
Cl2	0.923	-1.153	1.582
C3	-1.850	-0.431	0.399
C4	1.850	0.431	-0.399
C5	-0.643	0.402	0.049
C6	0.643	-0.402	-0.049
H7	-2.760	0.190	0.416
H8	2.760	-0.190	-0.416
H9	1.702	0.890	-1.392
H10	-1.702	-0.890	1.392
H11	-1.982	-1.232	-0.350
H12	1.982	1.232	0.350
H13	0.494	-1.237	-0.757
H14	-0.494	1.237	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3288	2.7015	3.1000	1.8173	2.6876	2.8807	4.0897	2.6449	3.6923	2.8863	3.4898	2.8984	2.3801
Cl2	4.3288		3.1000	2.7015	2.6876	1.8173	4.0897	2.8807	3.6923	2.6449	3.4898	2.8863	2.3801	2.8984
C3	2.7015	3.1000		3.8829	1.5082	2.5339	1.1019	4.6882	4.1927	1.1041	1.1046	4.1784	2.7354	2.1800
C4	3.1000	2.7015	3.8829		2.5339	1.5082	4.6882	1.1019	1.1041	4.1927	4.1784	1.1046	2.1800	2.7354
C5	1.8173	2.6876	1.5082	2.5339		1.5209	2.1588	3.4859	2.7961	2.1442	2.1502	2.7701	2.1522	1.1050
C6	2.6876	1.8173	2.5339	1.5082	1.5209		3.4859	2.1588	2.1442	2.7961	2.7701	2.1502	1.1050	2.1522
H7	2.8807	4.0897	1.1019	4.6882	2.1588	3.4859		5.5955	4.8658	1.7997	1.7931	4.8559	3.7421	2.5196
H8	4.0897	2.8807	4.6882	1.1019	3.4859	2.1588	5.5955		1.7997	4.8658	4.8559	1.7931	2.5196	3.7421
H9	2.6449	3.6923	4.1927	1.1041	2.7961	2.1442	4.8658	1.7997		4.7454	4.3781	1.7978	2.5279	3.0929
H10	3.6923	2.6449	1.1041	4.1927	2.1442	2.7961	1.7997	4.8658	4.7454		1.7978	4.3781	3.0929	2.5279
H11	2.8863	3.4898	1.1046	4.1784	2.1502	2.7701	1.7931	4.8559	4.3781	1.7978		4.7202	2.5094	3.0886
H12	3.4898	2.8863	4.1784	1.1046	2.7701	2.1502	4.8559	1.7931	1.7978	4.3781	4.7202		3.0886	2.5094
H13	2.8984	2.3801	2.7354	2.1800	2.1522	1.1050	3.7421	2.5196	2.5279	3.0929	2.5094	3.0886		3.0647
H14	2.3801	2.8984	2.1800	2.7354	1.1050	2.1522	2.5196	3.7421	3.0929	2.5279	3.0886	2.5094	3.0647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.295	Cl1	C5	C6	106.908
Cl1	C5	H14	106.504	Cl2	C6	C4	108.295
Cl2	C6	C5	106.908	Cl2	C6	H13	106.504
C3	C5	C6	113.547	C3	C5	H14	112.152
C4	C6	C5	113.547	C4	C6	H13	112.152
C5	C3	H7	110.639	C5	C3	H10	109.355
C5	C3	H11	109.802	C5	C6	H13	109.059
C6	C4	H8	110.639	C6	C4	H9	109.355
C6	C4	H12	109.802	C6	C5	H14	109.059
H7	C3	H10	109.334	H7	C3	H11	108.714
H8	C4	H9	109.334	H8	C4	H12	108.714
H9	C4	H12	108.970	H10	C3	H11	108.970

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

using model chemistry: LSDA/3-21G*

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	-0.028
2	Cl	-0.028
3	C	-0.615
4	C	-0.615
5	C	-0.362
6	C	-0.362
7	H	0.242
8	H	0.242
9	H	0.252
10	H	0.252
11	H	0.234
12	H	0.234
13	H	0.277
14	H	0.277

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.840	-0.438	0.692
y	-0.438	8.108	-2.095
z	0.692	-2.095	10.030

<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/3-21G*

States and conformations

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