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	hartrees
Energy at 0K	-57.211983
Energy at 298.15K	-57.220705
Nuclear repulsion energy	133.601571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3059	0.00
2	A_g	3152	3052	0.00
3	A_g	3130	3031	0.00
4	A_g	3059	2962	0.00
5	A_g	1504	1456	0.00
6	A_g	1501	1454	0.00
7	A_g	1433	1388	0.00
8	A_g	1396	1352	0.00
9	A_g	1254	1215	0.00
10	A_g	1187	1150	0.00
11	A_g	1145	1109	0.00
12	A_g	1032	999	0.00
13	A_g	844	817	0.00
14	A_g	639	618	0.00
15	A_g	461	446	0.00
16	A_g	322	312	0.00
17	A_g	261	252	0.00
18	A_g	214	207	0.00
19	A_u	3164	3064	83.19
20	A_u	3155	3055	38.61
21	A_u	3139	3040	6.21
22	A_u	3059	2962	35.04
23	A_u	1505	1457	22.57
24	A_u	1498	1451	19.85
25	A_u	1434	1389	27.81
26	A_u	1318	1276	3.22
27	A_u	1203	1165	50.07
28	A_u	1099	1064	14.07
29	A_u	1031	998	31.59
30	A_u	985	953	24.68
31	A_u	576	558	110.43
32	A_u	339	328	5.46
33	A_u	320	310	3.44
34	A_u	230	223	4.38
35	A_u	191	185	5.30
36	A_u	62	60	5.68

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.996	1.243	-1.633
Cl2	0.996	-1.243	1.633
C3	-1.912	-0.449	0.416
C4	1.912	0.449	-0.416
C5	-0.664	0.393	0.080
C6	0.664	-0.393	-0.080
H7	-2.813	0.182	0.397
H8	2.813	-0.182	-0.397
H9	1.803	0.884	-1.423
H10	-1.803	-0.884	1.423
H11	-2.040	-1.268	-0.311
H12	2.040	1.268	0.311
H13	0.533	-1.244	-0.763
H14	-0.533	1.244	0.763

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.5615	2.8105	3.2500	1.9410	2.7998	2.9234	4.2499	2.8297	3.8098	3.0237	3.6044	3.0460	2.4396
Cl2	4.5615		3.2500	2.8105	2.7998	1.9410	4.2499	2.9234	3.8098	2.8297	3.6044	3.0237	2.4396	3.0460
C3	2.8105	3.2500		4.0144	1.5421	2.6233	1.1005	4.8011	4.3544	1.1024	1.1024	4.3097	2.8278	2.2107
C4	3.2500	2.8105	4.0144		2.6233	1.5421	4.8011	1.1005	1.1024	4.3544	4.3097	1.1024	2.2107	2.8278
C5	1.9410	2.7998	1.5421	2.6233		1.5507	2.1823	3.5558	2.9306	2.1753	2.1918	2.8512	2.1955	1.0989
C6	2.7998	1.9410	2.6233	1.5421	1.5507		3.5558	2.1823	2.1753	2.9306	2.8512	2.1918	1.0989	2.1955
H7	2.9234	4.2499	1.1005	4.8011	2.1823	3.5558		5.6929	5.0113	1.7914	1.7892	4.9733	3.8172	2.5414
H8	4.2499	2.9234	4.8011	1.1005	3.5558	2.1823	5.6929		1.7914	5.0113	4.9733	1.7892	2.5414	3.8172
H9	2.8297	3.8098	4.3544	1.1024	2.9306	2.1753	5.0113	1.7914		4.9230	4.5431	1.7915	2.5650	3.2194
H10	3.8098	2.8297	1.1024	4.3544	2.1753	2.9306	1.7914	5.0113	4.9230		1.7915	4.5431	3.2194	2.5650
H11	3.0237	3.6044	1.1024	4.3097	2.1918	2.8512	1.7892	4.9733	4.5431	1.7915		4.8438	2.6123	3.1197
H12	3.6044	3.0237	4.3097	1.1024	2.8512	2.1918	4.9733	1.7892	1.7915	4.5431	4.8438		3.1197	2.6123
H13	3.0460	2.4396	2.8278	2.2107	2.1955	1.0989	3.8172	2.5414	2.5650	3.2194	2.6123	3.1197		3.1066
H14	2.4396	3.0460	2.2107	2.8278	1.0989	2.1955	2.5414	3.8172	3.2194	2.5650	3.1197	2.6123	3.1066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.033	Cl1	C5	C6	106.076
Cl1	C5	H14	103.235	Cl2	C6	C4	107.033
Cl2	C6	C5	106.076	Cl2	C6	H13	103.235
C3	C5	C6	116.033	C3	C5	H14	112.581
C4	C6	C5	116.033	C4	C6	H13	112.581
C5	C3	H7	110.226	C5	C3	H10	109.568
C5	C3	H11	110.859	C5	C6	H13	110.767
C6	C4	H8	110.226	C6	C4	H9	109.568
C6	C4	H12	110.859	C6	C5	H14	110.767
H7	C3	H10	108.824	H7	C3	H11	108.627
H8	C4	H9	108.824	H8	C4	H12	108.627
H9	C4	H12	108.691	H10	C3	H11	108.691

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

using model chemistry: B3LYP/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	-0.123
2	Cl	-0.123
3	C	-0.329
4	C	-0.329
5	C	-0.295
6	C	-0.295
7	H	0.187
8	H	0.187
9	H	0.167
10	H	0.167
11	H	0.156
12	H	0.156
13	H	0.236
14	H	0.236

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.576	-0.604	1.057
y	-0.604	8.109	-3.236
z	1.057	-3.236	11.190

<r²>	187.501
(<r²>)^1/2	13.693

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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