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	hartrees
Energy at 0K	-1072.383924
Energy at 298.15K	-1072.392984
Nuclear repulsion energy	363.951588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3041	0.00
2	A_g	3178	3033	0.00
3	A_g	3165	3022	0.00
4	A_g	3094	2953	0.00
5	A_g	1557	1486	0.00
6	A_g	1555	1485	0.00
7	A_g	1473	1406	0.00
8	A_g	1425	1360	0.00
9	A_g	1285	1227	0.00
10	A_g	1219	1164	0.00
11	A_g	1159	1106	0.00
12	A_g	1055	1007	0.00
13	A_g	875	835	0.00
14	A_g	675	644	0.00
15	A_g	486	464	0.00
16	A_g	340	324	0.00
17	A_g	280	267	0.00
18	A_g	245	234	0.00
19	A_u	3198	3053	8.50
20	A_u	3181	3036	8.09
21	A_u	3169	3025	4.31
22	A_u	3093	2953	7.84
23	A_u	1558	1487	28.09
24	A_u	1552	1481	17.75
25	A_u	1473	1406	50.23
26	A_u	1362	1300	1.20
27	A_u	1224	1169	49.20
28	A_u	1124	1073	17.74
29	A_u	1065	1017	26.40
30	A_u	1012	966	28.35
31	A_u	629	601	93.02
32	A_u	356	340	4.09
33	A_u	327	313	3.55
34	A_u	255	243	2.99
35	A_u	205	196	6.22
36	A_u	75	72	5.11

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.962	1.183	-1.626
Cl2	0.962	-1.183	1.626
C3	-1.868	-0.440	0.406
C4	1.868	0.440	-0.406
C5	-0.645	0.392	0.077
C6	0.645	-0.392	-0.077
H7	-2.760	0.189	0.418
H8	2.760	-0.189	-0.418
H9	1.740	0.898	-1.391
H10	-1.740	-0.898	1.391
H11	-2.002	-1.228	-0.340
H12	2.002	1.228	0.340
H13	0.508	-1.238	-0.750
H14	-0.508	1.238	0.750

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4587	2.7543	3.1704	1.9044	2.7321	2.8984	4.1473	2.7271	3.7469	2.9235	3.5572	2.9645	2.4197
Cl2	4.4587		3.1704	2.7543	2.7321	1.9044	4.1473	2.8984	3.7469	2.7271	3.5572	2.9235	2.4197	2.9645
C3	2.7543	3.1704		3.9236	1.5150	2.5600	1.0919	4.7081	4.2471	1.0936	1.0934	4.2146	2.7599	2.1872
C4	3.1704	2.7543	3.9236		2.5600	1.5150	4.7081	1.0919	1.0936	4.2471	4.2146	1.0934	2.1872	2.7599
C5	1.9044	2.7321	1.5150	2.5600		1.5175	2.1520	3.4902	2.8459	2.1421	2.1531	2.7886	2.1602	1.0900
C6	2.7321	1.9044	2.5600	1.5150	1.5175		3.4902	2.1520	2.1421	2.8459	2.7886	2.1531	1.0900	2.1602
H7	2.8984	4.1473	1.0919	4.7081	2.1520	3.4902		5.5967	4.9017	1.7807	1.7773	4.8747	3.7524	2.5068
H8	4.1473	2.8984	4.7081	1.0919	3.4902	2.1520	5.5967		1.7807	4.9017	4.8747	1.7773	2.5068	3.7524
H9	2.7271	3.7469	4.2471	1.0936	2.8459	2.1421	4.9017	1.7807		4.8034	4.4299	1.7814	2.5479	3.1222
H10	3.7469	2.7271	1.0936	4.2471	2.1421	2.8459	1.7807	4.9017	4.8034		1.7814	4.4299	3.1222	2.5479
H11	2.9235	3.5572	1.0934	4.2146	2.1531	2.7886	1.7773	4.8747	4.4299	1.7814		4.7457	2.5426	3.0821
H12	3.5572	2.9235	4.2146	1.0934	2.7886	2.1531	4.8747	1.7773	1.7814	4.4299	4.7457		3.0821	2.5426
H13	2.9645	2.4197	2.7599	2.1872	2.1602	1.0900	3.7524	2.5068	2.5479	3.1222	2.5426	3.0821		3.0670
H14	2.4197	2.9645	2.1872	2.7599	1.0900	2.1602	2.5068	3.7524	3.1222	2.5479	3.0821	2.5426	3.0670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	106.760	Cl1	C5	C6	105.405
Cl1	C5	H14	104.513	Cl2	C6	C4	106.760
Cl2	C6	C5	105.405	Cl2	C6	H13	104.513
C3	C5	C6	115.168	C3	C5	H14	113.188
C4	C6	C5	115.168	C4	C6	H13	113.188
C5	C3	H7	110.215	C5	C3	H10	109.338
C5	C3	H11	110.217	C5	C6	H13	110.823
C6	C4	H8	110.215	C6	C4	H9	109.338
C6	C4	H12	110.217	C6	C5	H14	110.823
H7	C3	H10	109.127	H7	C3	H11	108.836
H8	C4	H9	109.127	H8	C4	H12	108.836
H9	C4	H12	109.083	H10	C3	H11	109.083

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

using model chemistry: mPW1PW91/3-21G

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	-0.037
2	Cl	-0.037
3	C	-0.606
4	C	-0.606
5	C	-0.409
6	C	-0.409
7	H	0.249
8	H	0.249
9	H	0.262
10	H	0.262
11	H	0.241
12	H	0.241
13	H	0.300
14	H	0.300

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	298.708
(<r²>)^1/2	17.283

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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