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	hartrees
Energy at 0K	-1077.019687
Energy at 298.15K	-1077.028532
Nuclear repulsion energy	365.966950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3094	3043	0.00
2	A_g	3086	3035	0.00
3	A_g	3030	2980	0.00
4	A_g	3005	2956	0.00
5	A_g	1473	1448	0.00
6	A_g	1472	1448	0.00
7	A_g	1387	1364	0.00
8	A_g	1359	1336	0.00
9	A_g	1252	1232	0.00
10	A_g	1152	1133	0.00
11	A_g	1121	1102	0.00
12	A_g	1008	991	0.00
13	A_g	831	818	0.00
14	A_g	676	665	0.00
15	A_g	468	460	0.00
16	A_g	335	330	0.00
17	A_g	276	272	0.00
18	A_g	233	230	0.00
19	A_u	3095	3044	16.74
20	A_u	3087	3036	24.10
21	A_u	3044	2994	10.01
22	A_u	3004	2955	16.59
23	A_u	1474	1450	17.61
24	A_u	1468	1444	10.99
25	A_u	1387	1364	25.17
26	A_u	1291	1270	5.04
27	A_u	1198	1178	38.92
28	A_u	1076	1058	10.40
29	A_u	1001	984	33.78
30	A_u	959	943	17.34
31	A_u	630	619	84.94
32	A_u	349	343	3.46
33	A_u	325	320	2.99
34	A_u	246	242	3.56
35	A_u	201	198	3.63
36	A_u	66	65	3.15

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.960	1.192	-1.576
Cl2	0.960	-1.192	1.576
C3	-1.886	-0.441	0.406
C4	1.886	0.441	-0.406
C5	-0.660	0.393	0.053
C6	0.660	-0.393	-0.053
H7	-2.789	0.188	0.401
H8	2.789	-0.188	-0.401
H9	1.766	0.878	-1.410
H10	-1.766	-0.878	1.410
H11	-2.026	-1.258	-0.321
H12	2.026	1.258	0.321
H13	0.528	-1.228	-0.761
H14	-0.528	1.228	0.761

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3948	2.7300	3.1678	1.8398	2.7308	2.8741	4.1650	2.7496	3.7221	2.9525	3.5381	2.9566	2.3766
Cl2	4.3948		3.1678	2.7300	2.7308	1.8398	4.1650	2.8741	3.7221	2.7496	3.5381	2.9525	2.3766	2.9566
C3	2.7300	3.1678		3.9575	1.5237	2.5874	1.1008	4.7508	4.2866	1.1017	1.1028	4.2654	2.7945	2.1805
C4	3.1678	2.7300	3.9575		2.5874	1.5237	4.7508	1.1008	1.1017	4.2866	4.2654	1.1028	2.1805	2.7945
C5	1.8398	2.7308	1.5237	2.5874		1.5396	2.1669	3.5271	2.8746	2.1632	2.1749	2.8343	2.1684	1.1027
C6	2.7308	1.8398	2.5874	1.5237	1.5396		3.5271	2.1669	2.1632	2.8746	2.8343	2.1749	1.1027	2.1684
H7	2.8741	4.1650	1.1008	4.7508	2.1669	3.5271		5.6481	4.9503	1.7897	1.7879	4.9328	3.7895	2.5145
H8	4.1650	2.8741	4.7508	1.1008	3.5271	2.1669	5.6481		1.7897	4.9503	4.9328	1.7879	2.5145	3.7895
H9	2.7496	3.7221	4.2866	1.1017	2.8746	2.1632	4.9503	1.7897		4.8492	4.4865	1.7910	2.5281	3.1778
H10	3.7221	2.7496	1.1017	4.2866	2.1632	2.8746	1.7897	4.9503	4.8492		1.7910	4.4865	3.1778	2.5281
H11	2.9525	3.5381	1.1028	4.2654	2.1749	2.8343	1.7879	4.9328	4.4865	1.7910		4.8122	2.5916	3.0975
H12	3.5381	2.9525	4.2654	1.1028	2.8343	2.1749	4.9328	1.7879	1.7910	4.4865	4.8122		3.0975	2.5916
H13	2.9566	2.3766	2.7945	2.1805	2.1684	1.1027	3.7895	2.5145	2.5281	3.1778	2.5916	3.0975		3.0765
H14	2.3766	2.9566	2.1805	2.7945	1.1027	2.1684	2.5145	3.7895	3.1778	2.5281	3.0975	2.5916	3.0765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.150	Cl1	C5	C6	107.481
Cl1	C5	H14	104.955	Cl2	C6	C4	108.150
Cl2	C6	C5	107.481	Cl2	C6	H13	104.955
C3	C5	C6	115.268	C3	C5	H14	111.232
C4	C6	C5	115.268	C4	C6	H13	111.232
C5	C3	H7	110.270	C5	C3	H10	109.922
C5	C3	H11	110.785	C5	C6	H13	109.174
C6	C4	H8	110.270	C6	C4	H9	109.922
C6	C4	H12	110.785	C6	C5	H14	109.174
H7	C3	H10	108.694	H7	C3	H11	108.451
H8	C4	H9	108.694	H8	C4	H12	108.451
H9	C4	H12	108.666	H10	C3	H11	108.666

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

using model chemistry: PBEPBEultrafine/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	-0.070
2	Cl	-0.070
3	C	-0.477
4	C	-0.477
5	C	-0.228
6	C	-0.228
7	H	0.186
8	H	0.186
9	H	0.197
10	H	0.197
11	H	0.180
12	H	0.180
13	H	0.212
14	H	0.212

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.516	-0.488	0.707
y	-0.488	8.742	-2.284
z	0.707	-2.284	10.537

<r²>	295.013
(<r²>)^1/2	17.176

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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