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	hartrees
Energy at 0K	-1077.579909
Energy at 298.15K	-1077.588788
HF Energy	-1077.579909
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	3046	0.00
2	A_g	3099	3038	0.00
3	A_g	3054	2994	0.00
4	A_g	3018	2959	0.00
5	A_g	1496	1467	0.00
6	A_g	1493	1464	0.00
7	A_g	1413	1385	0.00
8	A_g	1384	1357	0.00
9	A_g	1269	1244	0.00
10	A_g	1165	1142	0.00
11	A_g	1123	1101	0.00
12	A_g	1021	1001	0.00
13	A_g	832	816	0.00
14	A_g	662	649	0.00
15	A_g	471	462	0.00
16	A_g	341	334	0.00
17	A_g	280	274	0.00
18	A_g	232	228	0.00
19	A_u	3108	3047	24.11
20	A_u	3101	3040	41.64
21	A_u	3068	3008	9.98
22	A_u	3017	2958	24.45
23	A_u	1499	1469	16.65
24	A_u	1489	1460	7.25
25	A_u	1413	1386	17.72
26	A_u	1314	1288	5.49
27	A_u	1217	1193	43.56
28	A_u	1084	1063	13.27
29	A_u	1013	993	22.17
30	A_u	965	946	20.31
31	A_u	607	595	98.73
32	A_u	357	350	3.87
33	A_u	332	325	3.65
34	A_u	252	247	4.22
35	A_u	204	200	3.30
36	A_u	63	61	3.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.963	1.203	-1.575
Cl2	0.963	-1.203	1.575
C3	-1.885	-0.441	0.408
C4	1.885	0.441	-0.408
C5	-0.658	0.393	0.059
C6	0.658	-0.393	-0.059
H7	-2.786	0.185	0.391
H8	2.786	-0.185	-0.391
H9	1.770	0.869	-1.412
H10	-1.770	-0.869	1.412
H11	-2.014	-1.260	-0.312
H12	2.014	1.260	0.312
H13	0.524	-1.224	-0.763
H14	-0.524	1.224	0.763

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4072	2.7366	3.1707	1.8492	2.7340	2.8685	4.1685	2.7578	3.7241	2.9611	3.5249	2.9597	2.3792
Cl2	4.4072		3.1707	2.7366	2.7340	1.8492	4.1685	2.8685	3.7241	2.7578	3.5249	2.9611	2.3792	2.9597
C3	2.7366	3.1707		3.9574	1.5243	2.5864	1.0966	4.7457	4.2883	1.0972	1.0985	4.2550	2.7911	2.1793
C4	3.1707	2.7366	3.9574		2.5864	1.5243	4.7457	1.0966	1.0972	4.2883	4.2550	1.0985	2.1793	2.7911
C5	1.8492	2.7340	1.5243	2.5864		1.5378	2.1632	3.5208	2.8785	2.1586	2.1699	2.8205	2.1651	1.0971
C6	2.7340	1.8492	2.5864	1.5243	1.5378		3.5208	2.1632	2.1586	2.8785	2.8205	2.1699	1.0971	2.1651
H7	2.8685	4.1685	1.0966	4.7457	2.1632	3.5208		5.6379	4.9471	1.7841	1.7830	4.9189	3.7778	2.5160
H8	4.1685	2.8685	4.7457	1.0966	3.5208	2.1632	5.6379		1.7841	4.9471	4.9189	1.7830	2.5160	3.7778
H9	2.7578	3.7241	4.2883	1.0972	2.8785	2.1586	4.9471	1.7841		4.8504	4.4787	1.7849	2.5202	3.1813
H10	3.7241	2.7578	1.0972	4.2883	2.1586	2.8785	1.7841	4.9471	4.8504		1.7849	4.4787	3.1813	2.5202
H11	2.9611	3.5249	1.0985	4.2550	2.1699	2.8205	1.7830	4.9189	4.4787	1.7849		4.7920	2.5780	3.0894
H12	3.5249	2.9611	4.2550	1.0985	2.8205	2.1699	4.9189	1.7830	1.7849	4.4787	4.7920		3.0894	2.5780
H13	2.9597	2.3792	2.7911	2.1793	2.1651	1.0971	3.7778	2.5160	2.5202	3.1813	2.5780	3.0894		3.0688
H14	2.3792	2.9597	2.1793	2.7911	1.0971	2.1651	2.5160	3.7778	3.1813	2.5202	3.0894	2.5780	3.0688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.135	Cl1	C5	C6	108.172
Cl1	C5	H14	105.184	Cl2	C6	C4	108.135
Cl2	C6	C5	108.172	Cl2	C6	H13	105.184
C3	C5	C6	115.252	C3	C5	H14	110.760
C4	C6	C5	115.252	C4	C6	H13	110.760
C5	C3	H7	110.239	C5	C3	H10	110.219
C5	C3	H11	110.510	C5	C6	H13	108.825
C6	C4	H8	110.239	C6	C4	H9	110.219
C6	C4	H12	110.510	C6	C5	H14	108.825
H7	C3	H10	108.635	H7	C3	H11	108.454
H8	C4	H9	108.635	H8	C4	H12	108.454
H9	C4	H12	108.731	H10	C3	H11	108.731

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	Cl	-0.091
2	Cl	-0.091
3	C	-0.451
4	C	-0.451
5	C	-0.199
6	C	-0.199
7	H	0.177
8	H	0.177
9	H	0.190
10	H	0.190
11	H	0.170
12	H	0.170
13	H	0.203
14	H	0.203

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.417	-0.515	0.727
y	-0.515	8.728	-2.333
z	0.727	-2.333	10.537

<r²>	295.669
(<r²>)^1/2	17.195

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

using model chemistry: B97D3/6-31G*

States and conformations

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