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	hartrees
Energy at 0K	-1077.699532
Energy at 298.15K	-1077.708410
HF Energy	-1077.699532
Nuclear repulsion energy	367.470564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3079	3039	0.00
2	A_g	3070	3031	0.00
3	A_g	3024	2984	0.00
4	A_g	2995	2956	0.00
5	A_g	1466	1447	0.00
6	A_g	1465	1446	0.00
7	A_g	1386	1368	0.00
8	A_g	1359	1341	0.00
9	A_g	1245	1228	0.00
10	A_g	1148	1133	0.00
11	A_g	1108	1094	0.00
12	A_g	1006	993	0.00
13	A_g	823	812	0.00
14	A_g	663	655	0.00
15	A_g	469	463	0.00
16	A_g	338	334	0.00
17	A_g	278	274	0.00
18	A_g	227	224	0.00
19	A_u	3080	3040	22.50
20	A_u	3072	3032	33.95
21	A_u	3039	2999	6.69
22	A_u	2994	2955	23.61
23	A_u	1469	1450	16.17
24	A_u	1461	1442	9.25
25	A_u	1386	1368	18.96
26	A_u	1294	1277	3.49
27	A_u	1192	1176	34.76
28	A_u	1069	1055	11.04
29	A_u	998	985	20.61
30	A_u	953	941	20.43
31	A_u	612	604	88.60
32	A_u	354	350	3.53
33	A_u	329	325	2.95
34	A_u	245	241	3.09
35	A_u	202	199	2.82
36	A_u	61	61	2.91

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.957	1.197	-1.564
Cl2	0.957	-1.197	1.564
C3	-1.878	-0.439	0.406
C4	1.878	0.439	-0.406
C5	-0.656	0.394	0.056
C6	0.656	-0.394	-0.056
H7	-2.776	0.182	0.390
H8	2.776	-0.182	-0.390
H9	1.763	0.866	-1.406
H10	-1.763	-0.866	1.406
H11	-2.006	-1.255	-0.311
H12	2.006	1.255	0.311
H13	0.522	-1.222	-0.757
H14	-0.522	1.222	0.757

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3792	2.7217	3.1547	1.8334	2.7209	2.8557	4.1490	2.7449	3.7044	2.9467	3.5070	2.9479	2.3614
Cl2	4.3792		3.1547	2.7217	2.7209	1.8334	4.1490	2.8557	3.7044	2.7449	3.5070	2.9467	2.3614	2.9479
C3	2.7217	3.1547		3.9423	1.5200	2.5762	1.0919	4.7286	4.2715	1.0925	1.0940	4.2388	2.7799	2.1728
C4	3.1547	2.7217	3.9423		2.5762	1.5200	4.7286	1.0919	1.0925	4.2715	4.2388	1.0940	2.1728	2.7799
C5	1.8334	2.7209	1.5200	2.5762		1.5337	2.1565	3.5080	2.8656	2.1524	2.1626	2.8094	2.1585	1.0931
C6	2.7209	1.8334	2.5762	1.5200	1.5337		3.5080	2.1565	2.1524	2.8656	2.8094	2.1626	1.0931	2.1585
H7	2.8557	4.1490	1.0919	4.7286	2.1565	3.5080		5.6180	4.9289	1.7762	1.7749	4.9014	3.7636	2.5088
H8	4.1490	2.8557	4.7286	1.0919	3.5080	2.1565	5.6180		1.7762	4.9289	4.9014	1.7749	2.5088	3.7636
H9	2.7449	3.7044	4.2715	1.0925	2.8656	2.1524	4.9289	1.7762		4.8308	4.4615	1.7768	2.5139	3.1665
H10	3.7044	2.7449	1.0925	4.2715	2.1524	2.8656	1.7762	4.9289	4.8308		1.7768	4.4615	3.1665	2.5139
H11	2.9467	3.5070	1.0940	4.2388	2.1626	2.8094	1.7749	4.9014	4.4615	1.7768		4.7736	2.5676	3.0788
H12	3.5070	2.9467	4.2388	1.0940	2.8094	2.1626	4.9014	1.7749	1.7768	4.4615	4.7736		3.0788	2.5676
H13	2.9479	2.3614	2.7799	2.1728	2.1585	1.0931	3.7636	2.5088	2.5139	3.1665	2.5676	3.0788		3.0587
H14	2.3614	2.9479	2.1728	2.7799	1.0931	2.1585	2.5088	3.7636	3.1665	2.5139	3.0788	2.5676	3.0587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.181	Cl1	C5	C6	108.016
Cl1	C5	H14	104.949	Cl2	C6	C4	108.181
Cl2	C6	C5	108.016	Cl2	C6	H13	104.949
C3	C5	C6	115.151	C3	C5	H14	111.010
C4	C6	C5	115.151	C4	C6	H13	111.010
C5	C3	H7	110.232	C5	C3	H10	110.172
C5	C3	H11	110.500	C5	C6	H13	108.995
C6	C4	H8	110.232	C6	C4	H9	110.172
C6	C4	H12	110.500	C6	C5	H14	108.995
H7	C3	H10	108.694	H7	C3	H11	108.464
H8	C4	H9	108.694	H8	C4	H12	108.464
H9	C4	H12	108.727	H10	C3	H11	108.727

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.340
2	Cl	-0.340
3	C	-0.311
4	C	-0.311
5	C	0.086
6	C	0.086
7	H	0.130
8	H	0.130
9	H	0.161
10	H	0.161
11	H	0.130
12	H	0.130
13	H	0.145
14	H	0.145

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.415	-0.399	0.669
y	-0.399	11.404	-2.211
z	0.669	-2.211	12.754

<r²>	293.348
(<r²>)^1/2	17.127

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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