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	hartrees
Energy at 0K	-1077.029953
Energy at 298.15K	-1077.038799
Nuclear repulsion energy	366.014792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	3055	0.00
2	A_g	3089	3046	0.00
3	A_g	3029	2987	0.00
4	A_g	3004	2962	0.00
5	A_g	1456	1436	0.00
6	A_g	1454	1434	0.00
7	A_g	1374	1355	0.00
8	A_g	1351	1333	0.00
9	A_g	1241	1224	0.00
10	A_g	1145	1129	0.00
11	A_g	1115	1100	0.00
12	A_g	1000	986	0.00
13	A_g	828	817	0.00
14	A_g	675	665	0.00
15	A_g	467	460	0.00
16	A_g	334	329	0.00
17	A_g	275	271	0.00
18	A_g	231	228	0.00
19	A_u	3099	3056	15.00
20	A_u	3089	3047	21.62
21	A_u	3043	3002	9.93
22	A_u	3003	2962	16.06
23	A_u	1457	1437	15.79
24	A_u	1450	1431	10.78
25	A_u	1373	1354	24.97
26	A_u	1282	1265	4.56
27	A_u	1187	1171	37.64
28	A_u	1070	1055	9.54
29	A_u	994	981	35.15
30	A_u	953	940	17.60
31	A_u	629	621	83.76
32	A_u	348	343	3.55
33	A_u	326	322	2.96
34	A_u	243	240	3.62
35	A_u	201	198	3.68
36	A_u	68	67	3.15

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.959	1.193	-1.577
Cl2	0.959	-1.193	1.577
C3	-1.885	-0.441	0.406
C4	1.885	0.441	-0.406
C5	-0.660	0.393	0.053
C6	0.660	-0.393	-0.053
H7	-2.788	0.187	0.402
H8	2.788	-0.187	-0.402
H9	1.764	0.878	-1.408
H10	-1.764	-0.878	1.408
H11	-2.025	-1.257	-0.321
H12	2.025	1.257	0.321
H13	0.528	-1.229	-0.759
H14	-0.528	1.229	0.759

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3955	2.7308	3.1667	1.8403	2.7310	2.8756	4.1624	2.7464	3.7214	2.9521	3.5369	2.9575	2.3752
Cl2	4.3955		3.1667	2.7308	2.7310	1.8403	4.1624	2.8756	3.7214	2.7464	3.5369	2.9521	2.3752	2.9575
C3	2.7308	3.1667		3.9561	1.5230	2.5867	1.0995	4.7488	4.2833	1.1005	1.1016	4.2634	2.7928	2.1803
C4	3.1667	2.7308	3.9561		2.5867	1.5230	4.7488	1.0995	1.1005	4.2833	4.2634	1.1016	2.1803	2.7928
C5	1.8403	2.7310	1.5230	2.5867		1.5396	2.1657	3.5256	2.8717	2.1611	2.1731	2.8333	2.1676	1.1022
C6	2.7310	1.8403	2.5867	1.5230	1.5396		3.5256	2.1657	2.1611	2.8717	2.8333	2.1731	1.1022	2.1676
H7	2.8756	4.1624	1.0995	4.7488	2.1657	3.5256		5.6453	4.9467	1.7880	1.7859	4.9305	3.7874	2.5136
H8	4.1624	2.8756	4.7488	1.0995	3.5256	2.1657	5.6453		1.7880	4.9467	4.9305	1.7859	2.5136	3.7874
H9	2.7464	3.7214	4.2833	1.1005	2.8717	2.1611	4.9467	1.7880		4.8440	4.4829	1.7891	2.5279	3.1734
H10	3.7214	2.7464	1.1005	4.2833	2.1611	2.8717	1.7880	4.9467	4.8440		1.7891	4.4829	3.1734	2.5279
H11	2.9521	3.5369	1.1016	4.2634	2.1731	2.8333	1.7859	4.9305	4.4829	1.7891		4.8094	2.5902	3.0958
H12	3.5369	2.9521	4.2634	1.1016	2.8333	2.1731	4.9305	1.7859	1.7891	4.4829	4.8094		3.0958	2.5902
H13	2.9575	2.3752	2.7928	2.1803	2.1676	1.1022	3.7874	2.5136	2.5279	3.1734	2.5902	3.0958		3.0752
H14	2.3752	2.9575	2.1803	2.7928	1.1022	2.1676	2.5136	3.7874	3.1734	2.5279	3.0958	2.5902	3.0752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.206	Cl1	C5	C6	107.475
Cl1	C5	H14	104.853	Cl2	C6	C4	108.206
Cl2	C6	C5	107.475	Cl2	C6	H13	104.853
C3	C5	C6	115.261	C3	C5	H14	111.299
C4	C6	C5	115.261	C4	C6	H13	111.299
C5	C3	H7	110.295	C5	C3	H10	109.877
C5	C3	H11	110.761	C5	C6	H13	109.155
C6	C4	H8	110.295	C6	C4	H9	109.877
C6	C4	H12	110.761	C6	C5	H14	109.155
H7	C3	H10	108.726	H7	C3	H11	108.459
H8	C4	H9	108.726	H8	C4	H12	108.459
H9	C4	H12	108.671	H10	C3	H11	108.671

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

using model chemistry: PBEPBE/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	-0.072
2	Cl	-0.072
3	C	-0.350
4	C	-0.350
5	C	-0.204
6	C	-0.204
7	H	0.146
8	H	0.146
9	H	0.158
10	H	0.158
11	H	0.142
12	H	0.142
13	H	0.179
14	H	0.179

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.630	-0.477	0.694
y	-0.477	8.822	-2.289
z	0.694	-2.289	10.607

<r²>	294.957
(<r²>)^1/2	17.174

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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