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	hartrees
Energy at 0K	-1077.549455
Energy at 298.15K	-1077.558205
Nuclear repulsion energy	361.939995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3058	3063	0.00
2	A_g	3050	3055	0.00
3	A_g	3008	3013	0.00
4	A_g	2974	2979	0.00
5	A_g	1425	1428	0.00
6	A_g	1421	1423	0.00
7	A_g	1356	1358	0.00
8	A_g	1342	1344	0.00
9	A_g	1208	1210	0.00
10	A_g	1128	1130	0.00
11	A_g	1096	1098	0.00
12	A_g	986	987	0.00
13	A_g	813	814	0.00
14	A_g	639	640	0.00
15	A_g	461	461	0.00
16	A_g	323	324	0.00
17	A_g	266	266	0.00
18	A_g	229	230	0.00
19	A_u	3059	3064	20.31
20	A_u	3051	3056	31.66
21	A_u	3021	3026	7.49
22	A_u	2974	2978	20.98
23	A_u	1425	1427	10.11
24	A_u	1419	1422	10.32
25	A_u	1355	1357	13.91
26	A_u	1275	1277	6.08
27	A_u	1152	1154	37.88
28	A_u	1053	1055	9.38
29	A_u	983	985	21.17
30	A_u	943	944	20.68
31	A_u	585	586	90.27
32	A_u	341	342	4.15
33	A_u	325	326	3.50
34	A_u	239	239	3.02
35	A_u	199	199	4.33
36	A_u	66	66	2.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.977	1.211	-1.600
Cl2	0.977	-1.211	1.600
C3	-1.898	-0.444	0.409
C4	1.898	0.444	-0.409
C5	-0.664	0.391	0.059
C6	0.664	-0.391	-0.059
H7	-2.804	0.191	0.406
H8	2.804	-0.191	-0.406
H9	1.778	0.887	-1.416
H10	-1.778	-0.887	1.416
H11	-2.042	-1.264	-0.323
H12	2.042	1.264	0.323
H13	0.535	-1.239	-0.758
H14	-0.535	1.239	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4627	2.7608	3.2046	1.8768	2.7620	2.8982	4.2048	2.7799	3.7602	2.9818	3.5789	2.9991	2.3990
Cl2	4.4627		3.2046	2.7608	2.7620	1.8768	4.2048	2.8982	3.7602	2.7799	3.5789	2.9818	2.3990	2.9991
C3	2.7608	3.2046		3.9833	1.5305	2.6047	1.1060	4.7783	4.3148	1.1069	1.1082	4.2950	2.8134	2.1932
C4	3.2046	2.7608	3.9833		2.6047	1.5305	4.7783	1.1060	1.1069	4.3148	4.2950	1.1082	2.1932	2.8134
C5	1.8768	2.7620	1.5305	2.6047		1.5448	2.1769	3.5463	2.8959	2.1716	2.1869	2.8552	2.1819	1.1065
C6	2.7620	1.8768	2.6047	1.5305	1.5448		3.5463	2.1769	2.1716	2.8959	2.8552	2.1869	1.1065	2.1819
H7	2.8982	4.2048	1.1060	4.7783	2.1769	3.5463		5.6784	4.9796	1.7985	1.7964	4.9635	3.8140	2.5232
H8	4.2048	2.8982	4.7783	1.1060	3.5463	2.1769	5.6784		1.7985	4.9796	4.9635	1.7964	2.5232	3.8140
H9	2.7799	3.7602	4.3148	1.1069	2.8959	2.1716	4.9796	1.7985		4.8803	4.5183	1.7987	2.5487	3.1945
H10	3.7602	2.7799	1.1069	4.3148	2.1716	2.8959	1.7985	4.9796	4.8803		1.7987	4.5183	3.1945	2.5487
H11	2.9818	3.5789	1.1082	4.2950	2.1869	2.8552	1.7964	4.9635	4.5183	1.7987		4.8460	2.6139	3.1146
H12	3.5789	2.9818	4.2950	1.1082	2.8552	2.1869	4.9635	1.7964	1.7987	4.5183	4.8460		3.1146	2.6139
H13	2.9991	2.3990	2.8134	2.1932	2.1819	1.1065	3.8140	2.5232	2.5487	3.1945	2.6139	3.1146		3.0957
H14	2.3990	2.9991	2.1932	2.8134	1.1065	2.1819	2.5232	3.8140	3.1945	2.5487	3.1146	2.6139	3.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.811	Cl1	C5	C6	107.255
Cl1	C5	H14	104.050	Cl2	C6	C4	107.811
Cl2	C6	C5	107.255	Cl2	C6	H13	104.050
C3	C5	C6	115.766	C3	C5	H14	111.536
C4	C6	C5	115.766	C4	C6	H13	111.536
C5	C3	H7	110.279	C5	C3	H10	109.809
C5	C3	H11	110.937	C5	C6	H13	109.653
C6	C4	H8	110.279	C6	C4	H9	109.809
C6	C4	H12	110.937	C6	C5	H14	109.653
H7	C3	H10	108.725	H7	C3	H11	108.453
H8	C4	H9	108.725	H8	C4	H12	108.453
H9	C4	H12	108.581	H10	C3	H11	108.581

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

using model chemistry: BLYP/cc-pVDZ

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	-0.133
2	Cl	-0.133
3	C	0.091
4	C	0.091
5	C	-0.073
6	C	-0.073
7	H	0.022
8	H	0.022
9	H	0.032
10	H	0.032
11	H	0.020
12	H	0.020
13	H	0.041
14	H	0.041

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.207	-0.422	0.615
y	-0.422	9.176	-2.413
z	0.615	-2.413	11.006

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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