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	hartrees
Energy at 0K	-1077.788714
Energy at 298.15K	-1077.797677
HF Energy	-1077.788714
Nuclear repulsion energy	367.242513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	3023	0.00
2	A_g	3118	3016	0.00
3	A_g	3086	2986	0.00
4	A_g	3048	2949	0.00
5	A_g	1494	1446	0.00
6	A_g	1494	1445	0.00
7	A_g	1418	1372	0.00
8	A_g	1395	1349	0.00
9	A_g	1273	1232	0.00
10	A_g	1177	1139	0.00
11	A_g	1133	1097	0.00
12	A_g	1029	995	0.00
13	A_g	843	816	0.00
14	A_g	684	661	0.00
15	A_g	475	460	0.00
16	A_g	338	327	0.00
17	A_g	276	267	0.00
18	A_g	227	220	0.00
19	A_u	3126	3024	16.44
20	A_u	3121	3020	26.48
21	A_u	3099	2998	4.31
22	A_u	3048	2949	17.68
23	A_u	1496	1447	16.61
24	A_u	1490	1441	9.74
25	A_u	1418	1372	20.18
26	A_u	1327	1284	2.95
27	A_u	1218	1179	37.43
28	A_u	1092	1056	11.78
29	A_u	1022	988	21.13
30	A_u	975	943	21.22
31	A_u	629	609	88.09
32	A_u	355	343	3.63
33	A_u	334	323	2.87
34	A_u	239	231	2.79
35	A_u	202	196	3.23
36	A_u	67	65	3.06

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.962	1.195	-1.568
Cl2	0.962	-1.195	1.568
C3	-1.876	-0.440	0.406
C4	1.876	0.440	-0.406
C5	-0.655	0.390	0.056
C6	0.655	-0.390	-0.056
H7	-2.768	0.184	0.394
H8	2.768	-0.184	-0.394
H9	1.762	0.869	-1.399
H10	-1.762	-0.869	1.399
H11	-2.012	-1.249	-0.311
H12	2.012	1.249	0.311
H13	0.528	-1.217	-0.751
H14	-0.528	1.217	0.751

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3876	2.7210	3.1588	1.8387	2.7228	2.8519	4.1462	2.7491	3.7022	2.9421	3.5189	2.9508	2.3590
Cl2	4.3876		3.1588	2.7210	2.7228	1.8387	4.1462	2.8519	3.7022	2.7491	3.5189	2.9421	2.3590	2.9508
C3	2.7210	3.1588		3.9386	1.5166	2.5740	1.0879	4.7193	4.2673	1.0885	1.0900	4.2405	2.7789	2.1635
C4	3.1588	2.7210	3.9386		2.5740	1.5166	4.7193	1.0879	1.0885	4.2673	4.2405	1.0900	2.1635	2.7789
C5	1.8387	2.7228	1.5166	2.5740		1.5291	2.1491	3.5000	2.8625	2.1479	2.1591	2.8144	2.1524	1.0876
C6	2.7228	1.8387	2.5740	1.5166	1.5291		3.5000	2.1491	2.1479	2.8625	2.8144	2.1591	1.0876	2.1524
H7	2.8519	4.1462	1.0879	4.7193	2.1491	3.5000		5.6035	4.9202	1.7691	1.7669	4.8980	3.7597	2.4920
H8	4.1462	2.8519	4.7193	1.0879	3.5000	2.1491	5.6035		1.7691	4.9202	4.8980	1.7669	2.4920	3.7597
H9	2.7491	3.7022	4.2673	1.0885	2.8625	2.1479	4.9202	1.7691		4.8246	4.4629	1.7704	2.5090	3.1607
H10	3.7022	2.7491	1.0885	4.2673	2.1479	2.8625	1.7691	4.9202	4.8246		1.7704	4.4629	3.1607	2.5090
H11	2.9421	3.5189	1.0900	4.2405	2.1591	2.8144	1.7669	4.8980	4.4629	1.7704		4.7777	2.5783	3.0679
H12	3.5189	2.9421	4.2405	1.0900	2.8144	2.1591	4.8980	1.7669	1.7704	4.4629	4.7777		3.0679	2.5783
H13	2.9508	2.3590	2.7789	2.1635	2.1524	1.0876	3.7597	2.4920	2.5090	3.1607	2.5783	3.0679		3.0484
H14	2.3590	2.9508	2.1635	2.7789	1.0876	2.1524	2.4920	3.7597	3.1607	2.5090	3.0679	2.5783	3.0484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.991	Cl1	C5	C6	107.540
Cl1	C5	H14	104.496	Cl2	C6	C4	107.991
Cl2	C6	C5	107.540	Cl2	C6	H13	104.496
C3	C5	C6	115.363	C3	C5	H14	111.282
C4	C6	C5	115.363	C4	C6	H13	111.282
C5	C3	H7	110.112	C5	C3	H10	109.988
C5	C3	H11	110.786	C5	C6	H13	109.521
C6	C4	H8	110.112	C6	C4	H9	109.988
C6	C4	H12	110.786	C6	C5	H14	109.521
H7	C3	H10	108.747	H7	C3	H11	108.442
H8	C4	H9	108.747	H8	C4	H12	108.442
H9	C4	H12	108.715	H10	C3	H11	108.715

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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