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	hartrees
Energy at 0K	-1070.338118
Energy at 298.15K	-1070.347193
HF Energy	-1069.877015
Nuclear repulsion energy	360.120392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3044	0.00
2	A_g	3187	3042	0.00
3	A_g	3171	3026	0.00
4	A_g	3104	2963	0.00
5	A_g	1594	1522	0.00
6	A_g	1591	1519	0.00
7	A_g	1503	1434	0.00
8	A_g	1443	1378	0.00
9	A_g	1317	1257	0.00
10	A_g	1234	1178	0.00
11	A_g	1153	1101	0.00
12	A_g	1067	1018	0.00
13	A_g	868	829	0.00
14	A_g	682	651	0.00
15	A_g	485	463	0.00
16	A_g	340	324	0.00
17	A_g	278	265	0.00
18	A_g	247	236	0.00
19	A_u	3198	3052	13.92
20	A_u	3190	3045	7.90
21	A_u	3177	3032	6.22
22	A_u	3104	2962	9.56
23	A_u	1594	1521	23.53
24	A_u	1590	1518	9.12
25	A_u	1502	1434	27.66
26	A_u	1389	1326	1.25
27	A_u	1249	1192	52.91
28	A_u	1131	1080	15.57
29	A_u	1077	1028	12.88
30	A_u	1003	957	17.76
31	A_u	624	596	65.85
32	A_u	359	342	3.02
33	A_u	326	311	3.15
34	A_u	258	246	2.36
35	A_u	206	196	5.34
36	A_u	73	70	4.50

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.982	1.207	-1.642
Cl2	0.982	-1.207	1.642
C3	-1.886	-0.445	0.411
C4	1.886	0.445	-0.411
C5	-0.651	0.393	0.072
C6	0.651	-0.393	-0.072
H7	-2.777	0.188	0.414
H8	2.777	-0.188	-0.414
H9	1.761	0.896	-1.399
H10	-1.761	-0.896	1.399
H11	-2.018	-1.236	-0.333
H12	2.018	1.236	0.333
H13	0.517	-1.235	-0.751
H14	-0.517	1.235	0.751

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.5244	2.7861	3.2131	1.9265	2.7732	2.9131	4.1936	2.7712	3.7784	2.9585	3.5919	3.0009	2.4380
Cl2	4.5244		3.2131	2.7861	2.7732	1.9265	4.1936	2.9131	3.7784	2.7712	3.5919	2.9585	2.4380	3.0009
C3	2.7861	3.2131		3.9625	1.5305	2.5835	1.0930	4.7427	4.2868	1.0932	1.0941	4.2512	2.7837	2.1945
C4	3.2131	2.7861	3.9625		2.5835	1.5305	4.7427	1.0930	1.0932	4.2868	4.2512	1.0941	2.1945	2.7837
C5	1.9265	2.7732	1.5305	2.5835		1.5275	2.1629	3.5108	2.8696	2.1570	2.1644	2.8109	2.1661	1.0904
C6	2.7732	1.9265	2.5835	1.5305	1.5275		3.5108	2.1629	2.1570	2.8696	2.8109	2.1644	1.0904	2.1661
H7	2.9131	4.1936	1.0930	4.7427	2.1629	3.5108		5.6280	4.9375	1.7830	1.7788	4.9084	3.7726	2.5138
H8	4.1936	2.9131	4.7427	1.0930	3.5108	2.1629	5.6280		1.7830	4.9375	4.9084	1.7788	2.5138	3.7726
H9	2.7712	3.7784	4.2868	1.0932	2.8696	2.1570	4.9375	1.7830		4.8416	4.4674	1.7840	2.5517	3.1502
H10	3.7784	2.7712	1.0932	4.2868	2.1570	2.8696	1.7830	4.9375	4.8416		1.7840	4.4674	3.1502	2.5517
H11	2.9585	3.5919	1.0941	4.2512	2.1644	2.8109	1.7788	4.9084	4.4674	1.7840		4.7789	2.5684	3.0881
H12	3.5919	2.9585	4.2512	1.0941	2.8109	2.1644	4.9084	1.7788	1.7840	4.4674	4.7789		3.0881	2.5684
H13	3.0009	2.4380	2.7837	2.1945	2.1661	1.0904	3.7726	2.5138	2.5517	3.1502	2.5684	3.0881		3.0705
H14	2.4380	3.0009	2.1945	2.7837	1.0904	2.1661	2.5138	3.7726	3.1502	2.5517	3.0881	2.5684	3.0705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	106.839	Cl1	C5	C6	106.242
Cl1	C5	H14	104.383	Cl2	C6	C4	106.839
Cl2	C6	C5	106.242	Cl2	C6	H13	104.383
C3	C5	C6	115.309	C3	C5	H14	112.629
C4	C6	C5	115.309	C4	C6	H13	112.629
C5	C3	H7	109.939	C5	C3	H10	109.463
C5	C3	H11	109.991	C5	C6	H13	110.555
C6	C4	H8	109.939	C6	C4	H9	109.463
C6	C4	H12	109.991	C6	C5	H14	110.555
H7	C3	H10	109.287	H7	C3	H11	108.843
H8	C4	H9	109.287	H8	C4	H12	108.843
H9	C4	H12	109.299	H10	C3	H11	109.299

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

using model chemistry: MP2/3-21G

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	ESP
1	Cl	-0.054	-0.205
2	Cl	-0.054	-0.195
3	C	-0.525	-0.376
4	C	-0.525	-0.482
5	C	-0.335	0.035
6	C	-0.335	-0.021
7	H	0.216	0.135
8	H	0.216	0.169
9	H	0.229	0.163
10	H	0.229	0.131
11	H	0.208	0.129
12	H	0.208	0.161
13	H	0.261	0.187
14	H	0.261	0.168

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	0.001	0.002	0.009	0.009

	x	y	z
x	7.736	-0.604	0.974
y	-0.604	7.616	-2.669
z	0.974	-2.669	10.364

<r²>	306.380
(<r²>)^1/2	17.504

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

using model chemistry: MP2/3-21G

States and conformations

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