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	hartrees
Energy at 0K	-1072.492365
Energy at 298.15K	-1072.501748
HF Energy	-1072.492365
Nuclear repulsion energy	368.890193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3042	4.50
2	A	3203	3034	4.73
3	A	3186	3018	0.10
4	A	3185	3017	7.60
5	A	3124	2959	0.11
6	A	3117	2952	3.69
7	A	3116	2952	0.63
8	A	3115	2951	2.67
9	A	1583	1500	2.45
10	A	1566	1484	18.22
11	A	1562	1480	12.43
12	A	1558	1476	4.54
13	A	1480	1401	26.62
14	A	1473	1395	18.20
15	A	1424	1349	2.05
16	A	1363	1291	0.09
17	A	1307	1238	0.62
18	A	1283	1215	20.11
19	A	1199	1136	0.53
20	A	1169	1107	32.33
21	A	1118	1059	25.47
22	A	1084	1027	0.07
23	A	1050	994	1.92
24	A	992	940	20.96
25	A	853	808	0.55
26	A	718	680	4.00
27	A	680	644	74.63
28	A	569	539	3.23
29	A	381	361	1.24
30	A	357	338	0.01
31	A	355	336	2.72
32	A	309	293	0.07
33	A	284	269	0.24
34	A	272	258	0.14
35	A	215	203	6.14
36	A	97	91	3.41

Atom	x (Å)	y (Å)	z (Å)
Cl1	-2.158	-0.256	-0.424
H2	-0.414	1.162	-1.156
C3	-0.531	1.426	0.999
H4	0.464	1.863	1.133
H5	-1.263	2.229	0.894
H6	-0.790	0.832	1.879
C7	-0.533	0.555	-0.256
C8	0.533	-0.555	-0.256
Cl9	2.158	0.256	-0.424
H10	0.414	-1.162	-1.156
C11	0.531	-1.426	0.999
H12	0.790	-0.832	1.879
H13	-0.464	-1.863	1.133
H14	1.263	-2.229	0.894

	Cl1	H2	C3	H4	H5	H6	C7	C8	Cl9	H10	C11	H12	H13	H14
Cl1		2.3644	2.7392	3.7137	2.9526	2.8911	1.8241	2.7131	4.3466	2.8230	3.2589	3.7847	2.8062	4.1637
H2	2.3644		2.1735	2.5491	2.4623	3.0751	1.0913	2.1575	2.8230	2.4669	3.4972	3.8252	3.7935	4.3030
C3	2.7392	2.1735		1.0946	1.0923	1.0926	1.5275	2.5754	3.2589	3.4972	3.0431	2.7602	3.2928	4.0732
H4	3.7137	2.5491	1.0946		1.7816	1.7865	2.1528	2.7900	2.8062	3.7935	3.2928	2.8160	3.8405	4.1769
H5	2.9526	2.4623	1.0923	1.7816		1.7733	2.1586	3.5081	4.1637	4.3030	4.0732	3.8157	4.1769	5.1249
H6	2.8911	3.0751	1.0926	1.7865	1.7733		2.1681	2.8696	3.7847	3.8252	2.7602	2.2952	2.8160	3.8157
C7	1.8241	1.0913	1.5275	2.1528	2.1586	2.1681		1.5399	2.7131	2.1575	2.5754	2.8696	2.7900	3.5081
C8	2.7131	2.1575	2.5754	2.7900	3.5081	2.8696	1.5399		1.8241	1.0913	1.5275	2.1681	2.1528	2.1586
Cl9	4.3466	2.8230	3.2589	2.8062	4.1637	3.7847	2.7131	1.8241		2.3644	2.7392	2.8911	3.7137	2.9526
H10	2.8230	2.4669	3.4972	3.7935	4.3030	3.8252	2.1575	1.0913	2.3644		2.1735	3.0751	2.5491	2.4623
C11	3.2589	3.4972	3.0431	3.2928	4.0732	2.7602	2.5754	1.5275	2.7392	2.1735		1.0926	1.0946	1.0923
H12	3.7847	3.8252	2.7602	2.8160	3.8157	2.2952	2.8696	2.1681	2.8911	3.0751	1.0926		1.7865	1.7733
H13	2.8062	3.7935	3.2928	3.8405	4.1769	2.8160	2.7900	2.1528	3.7137	2.5491	1.0946	1.7865		1.7816
H14	4.1637	4.3030	4.0732	4.1769	5.1249	3.8157	3.5081	2.1586	2.9526	2.4623	1.0923	1.7733	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.123	C1	C2	Cl6	62.618
C1	C2	H8	73.579	C1	C3	H9	92.469
C1	C3	H11	68.379	C1	C3	H13	54.518
C2	C1	C3	49.749	C2	C1	Cl5	53.805
C2	C1	H7	26.390	C2	C4	H10	40.056
C2	C4	H12	90.818	C2	C4	H14	75.231
C3	C1	Cl5	21.713	C3	C1	H7	31.753
C4	C2	Cl6	35.505	C4	C2	H8	72.168
Cl5	C1	H7	46.712	Cl6	C2	H8	63.715
H9	C3	H11	51.388	H9	C3	H13	69.056
H10	C4	H12	52.978	H10	C4	H14	35.579
H11	C3	H13	19.383	H12	C4	H14	19.081

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

using model chemistry: M06-2X/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	-0.053
2	H	0.277
3	C	-0.560
4	H	0.234
5	H	0.227
6	H	0.219
7	C	-0.343
8	C	-0.343
9	Cl	-0.053
10	H	0.277
11	C	-0.560
12	H	0.219
13	H	0.234
14	H	0.227

	x	y	z	Total
	0.000	0.000	0.795	0.795
CHELPG
AIM
ESP

	x	y	z
x	11.028	0.999	0.000
y	0.999	7.966	0.000
z	0.000	0.000	7.032

<r²>	287.704
(<r²>)^1/2	16.962

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

using model chemistry: M06-2X/3-21G*

States and conformations

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