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	hartrees
Energy at 0K	-1077.667993
Energy at 298.15K	-1077.677084
HF Energy	-1077.667993
Nuclear repulsion energy	368.573157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3018	0.00
2	A_g	3148	3011	0.00
3	A_g	3114	2979	0.00
4	A_g	3064	2931	0.00
5	A_g	1499	1434	0.00
6	A_g	1492	1427	0.00
7	A_g	1419	1357	0.00
8	A_g	1401	1340	0.00
9	A_g	1301	1244	0.00
10	A_g	1187	1135	0.00
11	A_g	1150	1100	0.00
12	A_g	1040	995	0.00
13	A_g	861	824	0.00
14	A_g	722	691	0.00
15	A_g	486	465	0.00
16	A_g	344	329	0.00
17	A_g	280	267	0.00
18	A_g	244	233	0.00
19	A_u	3156	3018	16.29
20	A_u	3150	3013	34.15
21	A_u	3127	2991	5.14
22	A_u	3063	2930	19.72
23	A_u	1497	1431	23.38
24	A_u	1493	1428	8.64
25	A_u	1416	1354	24.24
26	A_u	1325	1268	4.25
27	A_u	1248	1193	39.03
28	A_u	1104	1056	10.61
29	A_u	1027	982	36.60
30	A_u	985	942	17.68
31	A_u	676	647	81.83
32	A_u	361	346	3.31
33	A_u	345	330	2.23
34	A_u	246	235	1.66
35	A_u	204	195	4.06
36	A_u	70	67	3.71

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.965	1.193	-1.558
Cl2	0.965	-1.193	1.558
C3	-1.878	-0.438	0.406
C4	1.878	0.438	-0.406
C5	-0.657	0.392	0.049
C6	0.657	-0.392	-0.049
H7	-2.773	0.184	0.391
H8	2.773	-0.184	-0.391
H9	1.767	0.865	-1.403
H10	-1.767	-0.865	1.403
H11	-2.010	-1.252	-0.312
H12	2.010	1.252	0.312
H13	0.528	-1.215	-0.754
H14	-0.528	1.215	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3742	2.7117	3.1596	1.8223	2.7243	2.8438	4.1516	2.7563	3.6945	2.9365	3.5146	2.9451	2.3534
Cl2	4.3742		3.1596	2.7117	2.7243	1.8223	4.1516	2.8438	3.6945	2.7563	3.5146	2.9365	2.3534	2.9451
C3	2.7117	3.1596		3.9418	1.5191	2.5763	1.0904	4.7261	4.2731	1.0905	1.0926	4.2407	2.7816	2.1627
C4	3.1596	2.7117	3.9418		2.5763	1.5191	4.7261	1.0904	1.0905	4.2731	4.2407	1.0926	2.1627	2.7816
C5	1.8223	2.7243	1.5191	2.5763		1.5335	2.1536	3.5062	2.8654	2.1552	2.1593	2.8146	2.1520	1.0910
C6	2.7243	1.8223	2.5763	1.5191	1.5335		3.5062	2.1536	2.1552	2.8654	2.8146	2.1593	1.0910	2.1520
H7	2.8438	4.1516	1.0904	4.7261	2.1536	3.5062		5.6135	4.9293	1.7713	1.7715	4.9017	3.7637	2.4972
H8	4.1516	2.8438	4.7261	1.0904	3.5062	2.1536	5.6135		1.7713	4.9293	4.9017	1.7715	2.4972	3.7637
H9	2.7563	3.6945	4.2731	1.0905	2.8654	2.1552	4.9293	1.7713		4.8331	4.4652	1.7748	2.5063	3.1691
H10	3.6945	2.7563	1.0905	4.2731	2.1552	2.8654	1.7713	4.9293	4.8331		1.7748	4.4652	3.1691	2.5063
H11	2.9365	3.5146	1.0926	4.2407	2.1593	2.8146	1.7715	4.9017	4.4652	1.7748		4.7767	2.5764	3.0686
H12	3.5146	2.9365	4.2407	1.0926	2.8146	2.1593	4.9017	1.7715	1.7748	4.4652	4.7767		3.0686	2.5764
H13	2.9451	2.3534	2.7816	2.1627	2.1520	1.0910	3.7637	2.4972	2.5063	3.1691	2.5764	3.0686		3.0481
H14	2.3534	2.9451	2.1627	2.7816	1.0910	2.1520	2.4972	3.7637	3.1691	2.5063	3.0686	2.5764	3.0481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.148	Cl1	C5	C6	108.238
Cl1	C5	H14	104.976	Cl2	C6	C4	108.148
Cl2	C6	C5	108.238	Cl2	C6	H13	104.976
C3	C5	C6	115.118	C3	C5	H14	110.844
C4	C6	C5	115.118	C4	C6	H13	110.844
C5	C3	H7	110.157	C5	C3	H10	110.277
C5	C3	H11	110.474	C5	C6	H13	108.994
C6	C4	H8	110.157	C6	C4	H9	110.277
C6	C4	H12	110.474	C6	C5	H14	108.994
H7	C3	H10	108.622	H7	C3	H11	108.483
H8	C4	H9	108.622	H8	C4	H12	108.483
H9	C4	H12	108.774	H10	C3	H11	108.774

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

using model chemistry: wB97X-D/6-311G**

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	-0.093
2	Cl	-0.093
3	C	-0.262
4	C	-0.262
5	C	-0.281
6	C	-0.281
7	H	0.149
8	H	0.149
9	H	0.152
10	H	0.152
11	H	0.135
12	H	0.135
13	H	0.200
14	H	0.200

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.835	-0.450	0.662
y	-0.450	9.011	-2.394
z	0.662	-2.394	10.985

<r²>	292.120
(<r²>)^1/2	17.092

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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