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	hartrees
Energy at 0K	-57.291426
Energy at 298.15K	-57.300303
Nuclear repulsion energy	135.825474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	3028	0.00
2	A_g	3117	3021	0.00
3	A_g	3087	2992	0.00
4	A_g	3039	2946	0.00
5	A_g	1502	1456	0.00
6	A_g	1502	1456	0.00
7	A_g	1423	1379	0.00
8	A_g	1396	1353	0.00
9	A_g	1276	1237	0.00
10	A_g	1171	1136	0.00
11	A_g	1127	1093	0.00
12	A_g	1023	992	0.00
13	A_g	838	812	0.00
14	A_g	681	660	0.00
15	A_g	465	451	0.00
16	A_g	334	324	0.00
17	A_g	273	265	0.00
18	A_g	226	219	0.00
19	A_u	3124	3029	32.19
20	A_u	3121	3025	58.99
21	A_u	3098	3003	5.42
22	A_u	3039	2946	28.13
23	A_u	1504	1458	17.03
24	A_u	1497	1452	9.19
25	A_u	1422	1378	17.79
26	A_u	1318	1278	4.74
27	A_u	1223	1186	44.70
28	A_u	1086	1053	12.69
29	A_u	1016	984	21.02
30	A_u	964	935	19.36
31	A_u	629	610	98.97
32	A_u	349	338	3.38
33	A_u	328	318	3.73
34	A_u	240	232	3.28
35	A_u	198	192	3.58
36	A_u	66	64	3.22

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.974	1.203	-1.583
Cl2	0.974	-1.203	1.583
C3	-1.898	-0.445	0.411
C4	1.898	0.445	-0.411
C5	-0.662	0.394	0.059
C6	0.662	-0.394	-0.059
H7	-2.794	0.184	0.398
H8	2.794	-0.184	-0.398
H9	1.785	0.876	-1.410
H10	-1.785	-0.876	1.410
H11	-2.034	-1.258	-0.311
H12	2.034	1.258	0.311
H13	0.534	-1.225	-0.759
H14	-0.534	1.225	0.759

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4282	2.7464	3.1931	1.8575	2.7474	2.8766	4.1864	2.7835	3.7341	2.9667	3.5555	2.9742	2.3836
Cl2	4.4282		3.1931	2.7464	2.7474	1.8575	4.1864	2.8766	3.7341	2.7835	3.5555	2.9667	2.3836	2.9742
C3	2.7464	3.1931		3.9835	1.5338	2.6030	1.0947	4.7678	4.3153	1.0950	1.0965	4.2861	2.8086	2.1839
C4	3.1931	2.7464	3.9835		2.6030	1.5338	4.7678	1.0947	1.0950	4.3153	4.2861	1.0965	2.1839	2.8086
C5	1.8575	2.7474	1.5338	2.6030		1.5452	2.1687	3.5337	2.8951	2.1677	2.1795	2.8429	2.1725	1.0942
C6	2.7474	1.8575	2.6030	1.5338	1.5452		3.5337	2.1687	2.1677	2.8951	2.8429	2.1795	1.0942	2.1725
H7	2.8766	4.1864	1.0947	4.7678	2.1687	3.5337		5.6562	4.9714	1.7799	1.7776	4.9472	3.7941	2.5148
H8	4.1864	2.8766	4.7678	1.0947	3.5337	2.1687	5.6562		1.7799	4.9714	4.9472	1.7776	2.5148	3.7941
H9	2.7835	3.7341	4.3153	1.0950	2.8951	2.1677	4.9714	1.7799		4.8758	4.5114	1.7812	2.5308	3.1945
H10	3.7341	2.7835	1.0950	4.3153	2.1677	2.8951	1.7799	4.9714	4.8758		1.7812	4.5114	3.1945	2.5308
H11	2.9667	3.5555	1.0965	4.2861	2.1795	2.8429	1.7776	4.9472	4.5114	1.7812		4.8246	2.6069	3.0928
H12	3.5555	2.9667	4.2861	1.0965	2.8429	2.1795	4.9472	1.7776	1.7812	4.5114	4.8246		3.0928	2.6069
H13	2.9742	2.3836	2.8086	2.1839	2.1725	1.0942	3.7941	2.5148	2.5308	3.1945	2.6069	3.0928		3.0735
H14	2.3836	2.9742	2.1839	2.8086	1.0942	2.1725	2.5148	3.7941	3.1945	2.5308	3.0928	2.6069	3.0735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.783	Cl1	C5	C6	107.332
Cl1	C5	H14	104.738	Cl2	C6	C4	107.783
Cl2	C6	C5	107.332	Cl2	C6	H13	104.738
C3	C5	C6	115.432	C3	C5	H14	111.304
C4	C6	C5	115.432	C4	C6	H13	111.304
C5	C3	H7	110.071	C5	C3	H10	109.982
C5	C3	H11	110.818	C5	C6	H13	109.605
C6	C4	H8	110.071	C6	C4	H9	109.982
C6	C4	H12	110.818	C6	C5	H14	109.605
H7	C3	H10	108.750	H7	C3	H11	108.432
H8	C4	H9	108.750	H8	C4	H12	108.432
H9	C4	H12	108.738	H10	C3	H11	108.738

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

using model chemistry: B3LYP/CEP-121G*

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	-0.144
2	Cl	-0.144
3	C	-0.525
4	C	-0.525
5	C	-0.092
6	C	-0.092
7	H	0.192
8	H	0.192
9	H	0.189
10	H	0.189
11	H	0.174
12	H	0.174
13	H	0.207
14	H	0.207

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.551	-0.458	0.639
y	-0.458	9.648	-2.345
z	0.639	-2.345	11.481

<r²>	181.717
(<r²>)^1/2	13.480

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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