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	hartrees
Energy at 0K	-1077.695706
Energy at 298.15K	-1077.704732
Nuclear repulsion energy	368.863350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3042	0.00
2	A_g	3165	3033	0.00
3	A_g	3118	2988	0.00
4	A_g	3075	2947	0.00
5	A_g	1472	1411	0.00
6	A_g	1470	1408	0.00
7	A_g	1403	1345	0.00
8	A_g	1382	1324	0.00
9	A_g	1266	1213	0.00
10	A_g	1183	1134	0.00
11	A_g	1152	1104	0.00
12	A_g	1025	982	0.00
13	A_g	861	825	0.00
14	A_g	706	676	0.00
15	A_g	480	460	0.00
16	A_g	345	331	0.00
17	A_g	283	272	0.00
18	A_g	229	220	0.00
19	A_u	3175	3043	15.69
20	A_u	3167	3035	24.37
21	A_u	3133	3003	5.32
22	A_u	3075	2946	18.50
23	A_u	1472	1411	16.98
24	A_u	1465	1404	10.76
25	A_u	1397	1339	25.51
26	A_u	1307	1253	3.18
27	A_u	1208	1158	34.06
28	A_u	1101	1055	4.96
29	A_u	1021	979	42.13
30	A_u	974	934	12.66
31	A_u	665	638	79.07
32	A_u	359	344	3.39
33	A_u	333	320	2.57
34	A_u	242	232	3.07
35	A_u	203	194	3.07
36	A_u	67	64	3.06

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.953	1.185	-1.560
Cl2	0.953	-1.185	1.560
C3	-1.872	-0.439	0.405
C4	1.872	0.439	-0.405
C5	-0.654	0.390	0.054
C6	0.654	-0.390	-0.054
H7	-2.769	0.189	0.394
H8	2.769	-0.189	-0.394
H9	1.756	0.870	-1.404
H10	-1.756	-0.870	1.404
H11	-2.007	-1.252	-0.318
H12	2.007	1.252	0.318
H13	0.523	-1.221	-0.757
H14	-0.523	1.221	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3560	2.7089	3.1419	1.8235	2.7072	2.8475	4.1348	2.7311	3.6949	2.9307	3.5061	2.9344	2.3562
Cl2	4.3560		3.1419	2.7089	2.7072	1.8235	4.1348	2.8475	3.6949	2.7311	3.5061	2.9307	2.3562	2.9344
C3	2.7089	3.1419		3.9300	1.5142	2.5684	1.0945	4.7162	4.2600	1.0951	1.0965	4.2326	2.7748	2.1674
C4	3.1419	2.7089	3.9300		2.5684	1.5142	4.7162	1.0945	1.0951	4.2600	4.2326	1.0965	2.1674	2.7748
C5	1.8235	2.7072	1.5142	2.5684		1.5277	2.1513	3.5009	2.8577	2.1505	2.1600	2.8100	2.1543	1.0957
C6	2.7072	1.8235	2.5684	1.5142	1.5277		3.5009	2.1513	2.1505	2.8577	2.8100	2.1600	1.0957	2.1543
H7	2.8475	4.1348	1.0945	4.7162	2.1513	3.5009		5.6067	4.9166	1.7801	1.7784	4.8938	3.7619	2.4982
H8	4.1348	2.8475	4.7162	1.0945	3.5009	2.1513	5.6067		1.7801	4.9166	4.8938	1.7784	2.4982	3.7619
H9	2.7311	3.6949	4.2600	1.0951	2.8577	2.1505	4.9166	1.7801		4.8217	4.4546	1.7821	2.5124	3.1602
H10	3.6949	2.7311	1.0951	4.2600	2.1505	2.8577	1.7801	4.9166	4.8217		1.7821	4.4546	3.1602	2.5124
H11	2.9307	3.5061	1.0965	4.2326	2.1600	2.8100	1.7784	4.8938	4.4546	1.7821		4.7738	2.5685	3.0778
H12	3.5061	2.9307	4.2326	1.0965	2.8100	2.1600	4.8938	1.7784	1.7821	4.4546	4.7738		3.0778	2.5685
H13	2.9344	2.3562	2.7748	2.1674	2.1543	1.0957	3.7619	2.4982	2.5124	3.1602	2.5685	3.0778		3.0578
H14	2.3562	2.9344	2.1674	2.7748	1.0957	2.1543	2.4982	3.7619	3.1602	2.5124	3.0778	2.5685	3.0578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.151	Cl1	C5	C6	107.442
Cl1	C5	H14	104.874	Cl2	C6	C4	108.151
Cl2	C6	C5	107.442	Cl2	C6	H13	104.874
C3	C5	C6	115.201	C3	C5	H14	111.279
C4	C6	C5	115.201	C4	C6	H13	111.279
C5	C3	H7	110.075	C5	C3	H10	109.964
C5	C3	H11	110.645	C5	C6	H13	109.305
C6	C4	H8	110.075	C6	C4	H9	109.964
C6	C4	H12	110.645	C6	C5	H14	109.305
H7	C3	H10	108.775	H7	C3	H11	108.529
H8	C4	H9	108.775	H8	C4	H12	108.529
H9	C4	H12	108.808	H10	C3	H11	108.808

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

using model chemistry: mPW1PW91/aug-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	-0.122
2	Cl	-0.122
3	C	0.708
4	C	0.708
5	C	-0.091
6	C	-0.091
7	H	-0.096
8	H	-0.096
9	H	-0.088
10	H	-0.088
11	H	-0.062
12	H	-0.062
13	H	-0.248
14	H	-0.248

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	11.922	-0.363	0.631
y	-0.363	10.998	-2.081
z	0.631	-2.081	12.352

<r²>	291.070
(<r²>)^1/2	17.061

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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