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	hartrees
Energy at 0K	-1077.510859
Energy at 298.15K	-1077.519838
Nuclear repulsion energy	369.040122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	3035	0.00
2	A_g	3149	3028	0.00
3	A_g	3096	2977	0.00
4	A_g	3063	2945	0.00
5	A_g	1484	1427	0.00
6	A_g	1483	1426	0.00
7	A_g	1405	1350	0.00
8	A_g	1385	1331	0.00
9	A_g	1270	1221	0.00
10	A_g	1177	1131	0.00
11	A_g	1142	1098	0.00
12	A_g	1026	987	0.00
13	A_g	853	820	0.00
14	A_g	707	679	0.00
15	A_g	475	457	0.00
16	A_g	342	329	0.00
17	A_g	281	270	0.00
18	A_g	230	221	0.00
19	A_u	3158	3036	14.20
20	A_u	3150	3029	22.04
21	A_u	3111	2991	6.47
22	A_u	3062	2944	16.61
23	A_u	1486	1428	15.31
24	A_u	1479	1422	9.41
25	A_u	1404	1349	20.75
26	A_u	1314	1263	3.85
27	A_u	1215	1168	38.03
28	A_u	1094	1052	7.86
29	A_u	1019	979	34.49
30	A_u	975	938	14.93
31	A_u	667	641	77.81
32	A_u	354	341	3.27
33	A_u	331	318	2.57
34	A_u	242	233	3.08
35	A_u	202	194	3.12
36	A_u	67	64	3.07

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.954	1.183	-1.557
Cl2	0.954	-1.183	1.557
C3	-1.875	-0.439	0.405
C4	1.875	0.439	-0.405
C5	-0.656	0.392	0.051
C6	0.656	-0.392	-0.051
H7	-2.771	0.186	0.395
H8	2.771	-0.186	-0.395
H9	1.759	0.871	-1.401
H10	-1.759	-0.871	1.401
H11	-2.014	-1.250	-0.316
H12	2.014	1.250	0.316
H13	0.526	-1.219	-0.754
H14	-0.526	1.219	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3511	2.7065	3.1446	1.8168	2.7087	2.8468	4.1353	2.7356	3.6899	2.9295	3.5099	2.9338	2.3500
Cl2	4.3511		3.1446	2.7065	2.7087	1.8168	4.1353	2.8468	3.6899	2.7356	3.5099	2.9295	2.3500	2.9338
C3	2.7065	3.1446		3.9364	1.5174	2.5724	1.0920	4.7217	4.2646	1.0926	1.0939	4.2411	2.7783	2.1662
C4	3.1446	2.7065	3.9364		2.5724	1.5174	4.7217	1.0920	1.0926	4.2646	4.2411	1.0939	2.1662	2.7783
C5	1.8168	2.7087	1.5174	2.5724		1.5311	2.1529	3.5037	2.8585	2.1527	2.1623	2.8165	2.1543	1.0932
C6	2.7087	1.8168	2.5724	1.5174	1.5311		3.5037	2.1529	2.1527	2.8585	2.8165	2.1623	1.0932	2.1543
H7	2.8468	4.1353	1.0920	4.7217	2.1529	3.5037		5.6105	4.9212	1.7758	1.7727	4.9022	3.7639	2.4972
H8	4.1353	2.8468	4.7217	1.0920	3.5037	2.1529	5.6105		1.7758	4.9212	4.9022	1.7727	2.4972	3.7639
H9	2.7356	3.6899	4.2646	1.0926	2.8585	2.1527	4.9212	1.7758		4.8235	4.4622	1.7769	2.5119	3.1603
H10	3.6899	2.7356	1.0926	4.2646	2.1527	2.8585	1.7758	4.9212	4.8235		1.7769	4.4622	3.1603	2.5119
H11	2.9295	3.5099	1.0939	4.2411	2.1623	2.8165	1.7727	4.9022	4.4622	1.7769		4.7824	2.5774	3.0751
H12	3.5099	2.9295	4.2411	1.0939	2.8165	2.1623	4.9022	1.7727	1.7769	4.4622	4.7824		3.0751	2.5774
H13	2.9338	2.3500	2.7783	2.1662	2.1543	1.0932	3.7639	2.4972	2.5119	3.1603	2.5774	3.0751		3.0541
H14	2.3500	2.9338	2.1662	2.7783	1.0932	2.1543	2.4972	3.7639	3.1603	2.5119	3.0751	2.5774	3.0541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.194	Cl1	C5	C6	107.707
Cl1	C5	H14	104.980	Cl2	C6	C4	108.194
Cl2	C6	C5	107.707	Cl2	C6	H13	104.980
C3	C5	C6	115.089	C3	C5	H14	111.111
C4	C6	C5	115.089	C4	C6	H13	111.111
C5	C3	H7	110.121	C5	C3	H10	110.071
C5	C3	H11	110.747	C5	C6	H13	109.212
C6	C4	H8	110.121	C6	C4	H9	110.071
C6	C4	H12	110.747	C6	C5	H14	109.212
H7	C3	H10	108.758	H7	C3	H11	108.380
H8	C4	H9	108.758	H8	C4	H12	108.380
H9	C4	H12	108.712	H10	C3	H11	108.712

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.179
2	Cl	-0.179
3	C	-0.452
4	C	-0.452
5	C	-0.039
6	C	-0.039
7	H	0.164
8	H	0.164
9	H	0.177
10	H	0.177
11	H	0.159
12	H	0.159
13	H	0.170
14	H	0.170

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.090	-0.416	0.635
y	-0.416	9.263	-2.063
z	0.635	-2.063	10.761

<r²>	290.394
(<r²>)^1/2	17.041

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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