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	hartrees
Energy at 0K	-55.887257
Energy at 298.15K	-55.896430
Nuclear repulsion energy	135.062103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3352	3021	0.00
2	A_g	3340	3011	0.00
3	A_g	3328	3000	0.00
4	A_g	3240	2920	0.00
5	A_g	1632	1471	0.00
6	A_g	1630	1469	0.00
7	A_g	1572	1417	0.00
8	A_g	1532	1381	0.00
9	A_g	1387	1250	0.00
10	A_g	1302	1173	0.00
11	A_g	1242	1120	0.00
12	A_g	1134	1022	0.00
13	A_g	921	830	0.00
14	A_g	711	640	0.00
15	A_g	497	448	0.00
16	A_g	355	320	0.00
17	A_g	286	258	0.00
18	A_g	230	207	0.00
19	A_u	3366	3035	57.00
20	A_u	3341	3012	46.24
21	A_u	3328	3000	55.88
22	A_u	3240	2920	53.07
23	A_u	1634	1473	24.83
24	A_u	1627	1466	13.75
25	A_u	1572	1417	13.08
26	A_u	1441	1299	2.51
27	A_u	1332	1200	79.27
28	A_u	1197	1079	19.07
29	A_u	1126	1015	21.79
30	A_u	1063	958	22.73
31	A_u	630	568	168.38
32	A_u	373	337	7.65
33	A_u	348	314	4.35
34	A_u	249	225	4.86
35	A_u	206	185	5.21
36	A_u	63	57	7.08

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.990	1.232	-1.600
Cl2	0.990	-1.232	1.600
C3	-1.901	-0.447	0.415
C4	1.901	0.447	-0.415
C5	-0.660	0.392	0.075
C6	0.660	-0.392	-0.075
H7	-2.790	0.176	0.385
H8	2.790	-0.176	-0.385
H9	1.802	0.867	-1.412
H10	-1.802	-0.867	1.412
H11	-2.026	-1.261	-0.297
H12	2.026	1.261	0.297
H13	0.533	-1.222	-0.757
H14	-0.533	1.222	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4969	2.7762	3.2210	1.9027	2.7714	2.8802	4.2118	2.8213	3.7594	2.9969	3.5625	3.0087	2.4003
Cl2	4.4969		3.2210	2.7762	2.7714	1.9027	4.2118	2.8802	3.7594	2.8213	3.5625	2.9969	2.4003	3.0087
C3	2.7762	3.2210		3.9928	1.5359	2.6080	1.0858	4.7661	4.3328	1.0864	1.0880	4.2836	2.8105	2.1850
C4	3.2210	2.7762	3.9928		2.6080	1.5359	4.7661	1.0858	1.0864	4.3328	4.2836	1.0880	2.1850	2.8105
C5	1.9027	2.7714	1.5359	2.6080		1.5424	2.1629	3.5263	2.9151	2.1619	2.1758	2.8315	2.1730	1.0816
C6	2.7714	1.9027	2.6080	1.5359	1.5424		3.5263	2.1629	2.1619	2.9151	2.8315	2.1758	1.0816	2.1730
H7	2.8802	4.2118	1.0858	4.7661	2.1629	3.5263		5.6433	4.9788	1.7655	1.7643	4.9369	3.7818	2.5147
H8	4.2118	2.8802	4.7661	1.0858	3.5263	2.1629	5.6433		1.7655	4.9788	4.9369	1.7643	2.5147	3.7818
H9	2.8213	3.7594	4.3328	1.0864	2.9151	2.1619	4.9788	1.7655		4.8953	4.5185	1.7681	2.5301	3.2066
H10	3.7594	2.8213	1.0864	4.3328	2.1619	2.9151	1.7655	4.9788	4.8953		1.7681	4.5185	3.2066	2.5301
H11	2.9969	3.5625	1.0880	4.2836	2.1758	2.8315	1.7643	4.9369	4.5185	1.7681		4.8087	2.6004	3.0825
H12	3.5625	2.9969	4.2836	1.0880	2.8315	2.1758	4.9369	1.7643	1.7681	4.5185	4.8087		3.0825	2.6004
H13	3.0087	2.4003	2.8105	2.1850	2.1730	1.0816	3.7818	2.5147	2.5301	3.2066	2.6004	3.0825		3.0666
H14	2.4003	3.0087	2.1850	2.8105	1.0816	2.1730	2.5147	3.7818	3.2066	2.5301	3.0825	2.6004	3.0666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.198	Cl1	C5	C6	106.645
Cl1	C5	H14	103.647	Cl2	C6	C4	107.198
Cl2	C6	C5	106.645	Cl2	C6	H13	103.647
C3	C5	C6	115.820	C3	C5	H14	112.013
C4	C6	C5	115.820	C4	C6	H13	112.013
C5	C3	H7	109.988	C5	C3	H10	109.869
C5	C3	H11	110.883	C5	C6	H13	110.577
C6	C4	H8	109.988	C6	C4	H9	109.869
C6	C4	H12	110.883	C6	C5	H14	110.577
H7	C3	H10	108.733	H7	C3	H11	108.509
H8	C4	H9	108.733	H8	C4	H12	108.509
H9	C4	H12	108.812	H10	C3	H11	108.812

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

using model chemistry: HF/CEP-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	-0.157
2	Cl	-0.157
3	C	-0.222
4	C	-0.222
5	C	-0.232
6	C	-0.232
7	H	0.156
8	H	0.156
9	H	0.139
10	H	0.139
11	H	0.119
12	H	0.119
13	H	0.197
14	H	0.197

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	7.676	-0.548	1.016
y	-0.548	7.575	-3.025
z	1.016	-3.025	10.718

<r²>	185.159
(<r²>)^1/2	13.607

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

using model chemistry: HF/CEP-31G

States and conformations

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