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	hartrees
Energy at 0K	-1075.987091
Energy at 298.15K	-1075.996324
HF Energy	-1075.102656
Nuclear repulsion energy	369.740839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3019	0.00
2	A_g	3205	3007	0.00
3	A_g	3161	2966	0.00
4	A_g	3122	2930	0.00
5	A_g	1556	1460	0.00
6	A_g	1552	1457	0.00
7	A_g	1481	1390	0.00
8	A_g	1449	1360	0.00
9	A_g	1356	1272	0.00
10	A_g	1233	1157	0.00
11	A_g	1189	1115	0.00
12	A_g	1082	1016	0.00
13	A_g	898	842	0.00
14	A_g	754	708	0.00
15	A_g	497	467	0.00
16	A_g	365	342	0.00
17	A_g	299	281	0.00
18	A_g	242	227	0.00
19	A_u	3218	3020	14.42
20	A_u	3206	3008	26.93
21	A_u	3174	2978	7.65
22	A_u	3122	2929	15.08
23	A_u	1557	1461	20.87
24	A_u	1549	1453	8.56
25	A_u	1480	1389	22.07
26	A_u	1374	1289	5.52
27	A_u	1294	1214	37.30
28	A_u	1140	1070	9.72
29	A_u	1069	1003	28.51
30	A_u	1016	953	10.98
31	A_u	712	668	61.00
32	A_u	377	354	2.79
33	A_u	347	325	2.33
34	A_u	263	246	3.10
35	A_u	211	198	2.41
36	A_u	71	67	3.13

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.947	1.182	-1.552
Cl2	0.947	-1.182	1.552
C3	-1.870	-0.439	0.406
C4	1.870	0.439	-0.406
C5	-0.651	0.395	0.051
C6	0.651	-0.395	-0.051
H7	-2.765	0.185	0.388
H8	2.765	-0.185	-0.388
H9	1.757	0.865	-1.406
H10	-1.757	-0.865	1.406
H11	-1.998	-1.253	-0.313
H12	1.998	1.253	0.313
H13	0.517	-1.213	-0.762
H14	-0.517	1.213	0.762

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3372	2.7050	3.1300	1.8099	2.7010	2.8399	4.1236	2.7257	3.6872	2.9271	3.4867	2.9167	2.3535
Cl2	4.3372		3.1300	2.7050	2.7010	1.8099	4.1236	2.8399	3.6872	2.7257	3.4867	2.9271	2.3535	2.9167
C3	2.7050	3.1300		3.9264	1.5194	2.5622	1.0921	4.7095	4.2585	1.0920	1.0937	4.2228	2.7681	2.1648
C4	3.1300	2.7050	3.9264		2.5622	1.5194	4.7095	1.0921	1.0920	4.2585	4.2228	1.0937	2.1648	2.7681
C5	1.8099	2.7010	1.5194	2.5622		1.5267	2.1513	3.4929	2.8526	2.1557	2.1595	2.7967	2.1479	1.0920
C6	2.7010	1.8099	2.5622	1.5194	1.5267		3.4929	2.1513	2.1557	2.8526	2.7967	2.1595	1.0920	2.1479
H7	2.8399	4.1236	1.0921	4.7095	2.1513	3.4929		5.5970	4.9118	1.7767	1.7745	4.8820	3.7490	2.4998
H8	4.1236	2.8399	4.7095	1.0921	3.4929	2.1513	5.5970		1.7767	4.9118	4.8820	1.7745	2.4998	3.7490
H9	2.7257	3.6872	4.2585	1.0920	2.8526	2.1557	4.9118	1.7767		4.8206	4.4469	1.7786	2.5041	3.1606
H10	3.6872	2.7257	1.0920	4.2585	2.1557	2.8526	1.7767	4.9118	4.8206		1.7786	4.4469	3.1606	2.5041
H11	2.9271	3.4867	1.0937	4.2228	2.1595	2.7967	1.7745	4.8820	4.4469	1.7786		4.7581	2.5555	3.0708
H12	3.4867	2.9271	4.2228	1.0937	2.7967	2.1595	4.8820	1.7745	1.7786	4.4469	4.7581		3.0708	2.5555
H13	2.9167	2.3535	2.7681	2.1648	2.1479	1.0920	3.7490	2.4998	2.5041	3.1606	2.5555	3.0708		3.0464
H14	2.3535	2.9167	2.1648	2.7681	1.0920	2.1479	2.4998	3.7490	3.1606	2.5041	3.0708	2.5555	3.0464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.365	Cl1	C5	C6	107.798
Cl1	C5	H14	105.723	Cl2	C6	C4	108.365
Cl2	C6	C5	107.798	Cl2	C6	H13	105.723
C3	C5	C6	114.523	C3	C5	H14	110.927
C4	C6	C5	114.523	C4	C6	H13	110.927
C5	C3	H7	109.847	C5	C3	H10	110.197
C5	C3	H11	110.401	C5	C6	H13	109.085
C6	C4	H8	109.847	C6	C4	H9	110.197
C6	C4	H12	110.401	C6	C5	H14	109.085
H7	C3	H10	108.876	H7	C3	H11	108.552
H8	C4	H9	108.876	H8	C4	H12	108.552
H9	C4	H12	108.928	H10	C3	H11	108.928

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

using model chemistry: MP3=FULL/6-31G*

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

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