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	hartrees
Energy at 0K	-1077.491355
Energy at 298.15K	-1077.500369
Nuclear repulsion energy	368.174986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3033	0.00
2	A_g	3162	3026	0.00
3	A_g	3114	2979	0.00
4	A_g	3079	2946	0.00
5	A_g	1517	1451	0.00
6	A_g	1516	1450	0.00
7	A_g	1437	1375	0.00
8	A_g	1408	1347	0.00
9	A_g	1302	1245	0.00
10	A_g	1191	1139	0.00
11	A_g	1153	1103	0.00
12	A_g	1043	998	0.00
13	A_g	860	823	0.00
14	A_g	710	679	0.00
15	A_g	479	459	0.00
16	A_g	347	332	0.00
17	A_g	285	272	0.00
18	A_g	235	225	0.00
19	A_u	3171	3034	15.99
20	A_u	3164	3027	28.53
21	A_u	3128	2993	7.96
22	A_u	3079	2945	18.25
23	A_u	1519	1453	19.50
24	A_u	1511	1446	10.21
25	A_u	1436	1374	23.86
26	A_u	1335	1278	4.85
27	A_u	1247	1193	39.92
28	A_u	1107	1059	11.60
29	A_u	1034	989	33.04
30	A_u	988	945	17.28
31	A_u	663	635	84.75
32	A_u	360	345	3.44
33	A_u	336	321	2.85
34	A_u	250	239	3.50
35	A_u	205	196	3.26
36	A_u	68	65	3.33

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.957	1.188	-1.561
Cl2	0.957	-1.188	1.561
C3	-1.878	-0.439	0.405
C4	1.878	0.439	-0.405
C5	-0.657	0.392	0.052
C6	0.657	-0.392	-0.052
H7	-2.775	0.185	0.394
H8	2.775	-0.185	-0.394
H9	1.763	0.869	-1.404
H10	-1.763	-0.869	1.404
H11	-2.015	-1.254	-0.314
H12	2.015	1.254	0.314
H13	0.527	-1.218	-0.758
H14	-0.527	1.218	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3658	2.7129	3.1521	1.8232	2.7169	2.8518	4.1446	2.7439	3.6975	2.9387	3.5150	2.9390	2.3585
Cl2	4.3658		3.1521	2.7129	2.7169	1.8232	4.1446	2.8518	3.6975	2.7439	3.5150	2.9387	2.3585	2.9390
C3	2.7129	3.1521		3.9409	1.5188	2.5757	1.0932	4.7276	4.2708	1.0936	1.0950	4.2459	2.7824	2.1666
C4	3.1521	2.7129	3.9409		2.5757	1.5188	4.7276	1.0932	1.0936	4.2708	4.2459	1.0950	2.1666	2.7824
C5	1.8232	2.7169	1.5188	2.5757		1.5334	2.1557	3.5084	2.8640	2.1549	2.1650	2.8195	2.1562	1.0941
C6	2.7169	1.8232	2.5757	1.5188	1.5334		3.5084	2.1557	2.1549	2.8640	2.8195	2.1650	1.0941	2.1562
H7	2.8518	4.1446	1.0932	4.7276	2.1557	3.5084		5.6179	4.9292	1.7759	1.7747	4.9083	3.7683	2.5001
H8	4.1446	2.8518	4.7276	1.0932	3.5084	2.1557	5.6179		1.7759	4.9292	4.9083	1.7747	2.5001	3.7683
H9	2.7439	3.6975	4.2708	1.0936	2.8640	2.1549	4.9292	1.7759		4.8312	4.4686	1.7784	2.5099	3.1688
H10	3.6975	2.7439	1.0936	4.2708	2.1549	2.8640	1.7759	4.9292	4.8312		1.7784	4.4686	3.1688	2.5099
H11	2.9387	3.5150	1.0950	4.2459	2.1650	2.8195	1.7747	4.9083	4.4686	1.7784		4.7877	2.5809	3.0774
H12	3.5150	2.9387	4.2459	1.0950	2.8195	2.1650	4.9083	1.7747	1.7784	4.4686	4.7877		3.0774	2.5809
H13	2.9390	2.3585	2.7824	2.1666	2.1562	1.0941	3.7683	2.5001	2.5099	3.1688	2.5809	3.0774		3.0563
H14	2.3585	2.9390	2.1666	2.7824	1.0941	2.1562	2.5001	3.7683	3.1688	2.5099	3.0774	2.5809	3.0563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.190	Cl1	C5	C6	107.766
Cl1	C5	H14	105.130	Cl2	C6	C4	108.190
Cl2	C6	C5	107.766	Cl2	C6	H13	105.130
C3	C5	C6	115.101	C3	C5	H14	110.982
C4	C6	C5	115.101	C4	C6	H13	110.982
C5	C3	H7	110.173	C5	C3	H10	110.090
C5	C3	H11	110.808	C5	C6	H13	109.145
C6	C4	H8	110.173	C6	C4	H9	110.090
C6	C4	H12	110.808	C6	C5	H14	109.145
H7	C3	H10	108.611	H7	C3	H11	108.402
H8	C4	H9	108.611	H8	C4	H12	108.402
H9	C4	H12	108.699	H10	C3	H11	108.699

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	Cl	-0.073	-0.157
2	Cl	-0.073	-0.146
3	C	-0.504	-0.420
4	C	-0.504	-0.520
5	C	-0.245	-0.013
6	C	-0.245	-0.060
7	H	0.197	0.146
8	H	0.197	0.176
9	H	0.208	0.171
10	H	0.208	0.140
11	H	0.189	0.140
12	H	0.189	0.170
13	H	0.227	0.194
14	H	0.227	0.177

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	-0.002	-0.000	0.003	0.004

	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>	291.912
(<r²>)^1/2	17.085

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

using model chemistry: B3PW91/6-31G*

States and conformations

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