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	hartrees
Energy at 0K	-1070.082881
Energy at 298.15K	-1070.092275
Nuclear repulsion energy	367.778244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3309	2987	0.00
2	A_g	3303	2981	0.00
3	A_g	3286	2966	0.00
4	A_g	3224	2910	0.00
5	A_g	1666	1504	0.00
6	A_g	1662	1500	0.00
7	A_g	1589	1434	0.00
8	A_g	1515	1367	0.00
9	A_g	1411	1273	0.00
10	A_g	1298	1172	0.00
11	A_g	1210	1092	0.00
12	A_g	1122	1013	0.00
13	A_g	905	817	0.00
14	A_g	743	671	0.00
15	A_g	509	460	0.00
16	A_g	374	337	0.00
17	A_g	304	275	0.00
18	A_g	254	229	0.00
19	A_u	3326	3002	12.40
20	A_u	3304	2982	10.65
21	A_u	3286	2966	18.18
22	A_u	3223	2909	17.52
23	A_u	1668	1505	25.17
24	A_u	1660	1498	10.75
25	A_u	1588	1434	27.47
26	A_u	1461	1318	1.73
27	A_u	1356	1224	49.53
28	A_u	1207	1089	33.02
29	A_u	1134	1023	12.63
30	A_u	1032	931	20.36
31	A_u	677	611	115.08
32	A_u	393	355	4.91
33	A_u	358	323	2.24
34	A_u	268	242	2.78
35	A_u	222	201	3.24
36	A_u	73	66	4.27

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.964	1.183	-1.571
Cl2	0.964	-1.183	1.571
C3	-1.879	-0.441	0.407
C4	1.879	0.441	-0.407
C5	-0.652	0.402	0.054
C6	0.652	-0.402	-0.054
H7	-2.765	0.179	0.401
H8	2.765	-0.179	-0.401
H9	1.761	0.873	-1.391
H10	-1.761	-0.873	1.391
H11	-2.007	-1.236	-0.316
H12	2.007	1.236	0.316
H13	0.520	-1.216	-0.748
H14	-0.520	1.216	0.748

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3809	2.7182	3.1600	1.8299	2.7251	2.8530	4.1388	2.7485	3.6929	2.9182	3.5206	2.9389	2.3611
Cl2	4.3809		3.1600	2.7182	2.7251	1.8299	4.1388	2.8530	3.6929	2.7485	3.5206	2.9182	2.3611	2.9389
C3	2.7182	3.1600		3.9442	1.5298	2.5723	1.0815	4.7204	4.2669	1.0808	1.0827	4.2333	2.7730	2.1691
C4	3.1600	2.7182	3.9442		2.5723	1.5298	4.7204	1.0815	1.0808	4.2669	4.2333	1.0827	2.1691	2.7730
C5	1.8299	2.7251	1.5298	2.5723		1.5355	2.1529	3.4953	2.8515	2.1549	2.1582	2.7992	2.1527	1.0773
C6	2.7251	1.8299	2.5723	1.5298	1.5355		3.4953	2.1529	2.1549	2.8515	2.7992	2.1582	1.0773	2.1527
H7	2.8530	4.1388	1.0815	4.7204	2.1529	3.4953		5.5988	4.9167	1.7592	1.7576	4.8886	3.7492	2.4966
H8	4.1388	2.8530	4.7204	1.0815	3.4953	2.1529	5.5988		1.7592	4.9167	4.8886	1.7576	2.4966	3.7492
H9	2.7485	3.6929	4.2669	1.0808	2.8515	2.1549	4.9167	1.7592		4.8158	4.4500	1.7628	2.5130	3.1459
H10	3.6929	2.7485	1.0808	4.2669	2.1549	2.8515	1.7592	4.9167	4.8158		1.7628	4.4500	3.1459	2.5130
H11	2.9182	3.5206	1.0827	4.2333	2.1582	2.7992	1.7576	4.8886	4.4500	1.7628		4.7570	2.5645	3.0584
H12	3.5206	2.9182	4.2333	1.0827	2.7992	2.1582	4.8886	1.7576	1.7628	4.4500	4.7570		3.0584	2.5645
H13	2.9389	2.3611	2.7730	2.1691	2.1527	1.0773	3.7492	2.4966	2.5130	3.1459	2.5645	3.0584		3.0384
H14	2.3611	2.9389	2.1691	2.7730	1.0773	2.1527	2.4966	3.7492	3.1459	2.5130	3.0584	2.5645	3.0384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.672	Cl1	C5	C6	107.822
Cl1	C5	H14	105.681	Cl2	C6	C4	107.672
Cl2	C6	C5	107.822	Cl2	C6	H13	105.681
C3	C5	C6	114.104	C3	C5	H14	111.420
C4	C6	C5	114.104	C4	C6	H13	111.420
C5	C3	H7	109.874	C5	C3	H10	110.076
C5	C3	H11	110.222	C5	C6	H13	109.709
C6	C4	H8	109.874	C6	C4	H9	110.076
C6	C4	H12	110.222	C6	C5	H14	109.709
H7	C3	H10	108.897	H7	C3	H11	108.605
H8	C4	H9	108.897	H8	C4	H12	108.605
H9	C4	H12	109.132	H10	C3	H11	109.132

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

using model chemistry: HF/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	CHELPG
1	Cl	-0.083	-0.211
2	Cl	-0.083	-0.211
3	C	-0.578	-0.322
4	C	-0.578	-0.322
5	C	-0.336	0.044
6	C	-0.336	0.044
7	H	0.235	0.118
8	H	0.235	0.118
9	H	0.249	0.113
10	H	0.249	0.113
11	H	0.226	0.111
12	H	0.226	0.111
13	H	0.287	0.147
14	H	0.287	0.147

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG	0.000	0.000	0.000	0.000
AIM
ESP

	x	y	z
x	8.082	-0.460	0.737
y	-0.460	7.753	-2.132
z	0.737	-2.132	9.794

<r²>	293.880
(<r²>)^1/2	17.143

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

using model chemistry: HF/3-21G*

States and conformations

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