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	hartrees
Energy at 0K	-1072.407013
Energy at 298.15K	-1072.415959
Nuclear repulsion energy	360.786144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3052	0.00
2	A_g	3151	3041	0.00
3	A_g	3140	3030	0.00
4	A_g	3075	2967	0.00
5	A_g	1557	1502	0.00
6	A_g	1555	1501	0.00
7	A_g	1471	1419	0.00
8	A_g	1420	1370	0.00
9	A_g	1274	1230	0.00
10	A_g	1206	1163	0.00
11	A_g	1138	1098	0.00
12	A_g	1044	1008	0.00
13	A_g	856	826	0.00
14	A_g	648	625	0.00
15	A_g	478	461	0.00
16	A_g	329	318	0.00
17	A_g	270	261	0.00
18	A_g	241	233	0.00
19	A_u	3179	3067	9.59
20	A_u	3152	3042	11.45
21	A_u	3141	3030	6.92
22	A_u	3075	2967	8.69
23	A_u	1557	1503	21.56
24	A_u	1553	1498	16.21
25	A_u	1471	1419	37.88
26	A_u	1361	1313	1.36
27	A_u	1211	1169	56.18
28	A_u	1112	1073	17.29
29	A_u	1060	1023	17.79
30	A_u	992	957	25.84
31	A_u	595	574	99.40
32	A_u	349	337	4.27
33	A_u	323	312	4.46
34	A_u	250	241	2.72
35	A_u	202	194	6.97
36	A_u	74	72	5.15

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.976	1.199	-1.645
Cl2	0.976	-1.199	1.645
C3	-1.880	-0.443	0.408
C4	1.880	0.443	-0.408
C5	-0.650	0.389	0.080
C6	0.650	-0.389	-0.080
H7	-2.771	0.190	0.421
H8	2.771	-0.190	-0.421
H9	1.752	0.902	-1.393
H10	-1.752	-0.902	1.393
H11	-2.016	-1.231	-0.338
H12	2.016	1.231	0.338
H13	0.515	-1.240	-0.747
H14	-0.515	1.240	0.747

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.5144	2.7801	3.2029	1.9332	2.7590	2.9167	4.1790	2.7553	3.7741	2.9481	3.5899	2.9960	2.4361
Cl2	4.5144		3.2029	2.7801	2.7590	1.9332	4.1790	2.9167	3.7741	2.7553	3.5899	2.9481	2.4361	2.9960
C3	2.7801	3.2029		3.9491	1.5216	2.5772	1.0923	4.7314	4.2716	1.0940	1.0938	4.2415	2.7765	2.1932
C4	3.2029	2.7801	3.9491		2.5772	1.5216	4.7314	1.0923	1.0940	4.2716	4.2415	1.0938	2.1932	2.7765
C5	1.9332	2.7590	1.5216	2.5772		1.5229	2.1578	3.5050	2.8635	2.1462	2.1604	2.8074	2.1667	1.0892
C6	2.7590	1.9332	2.5772	1.5216	1.5229		3.5050	2.1578	2.1462	2.8635	2.8074	2.1604	1.0892	2.1667
H7	2.9167	4.1790	1.0923	4.7314	2.1578	3.5050		5.6181	4.9246	1.7820	1.7784	4.8998	3.7690	2.5095
H8	4.1790	2.9167	4.7314	1.0923	3.5050	2.1578	5.6181		1.7820	4.9246	4.8998	1.7784	2.5095	3.7690
H9	2.7553	3.7741	4.2716	1.0940	2.8635	2.1462	4.9246	1.7820		4.8262	4.4565	1.7818	2.5564	3.1356
H10	3.7741	2.7553	1.0940	4.2716	2.1462	2.8635	1.7820	4.9246	4.8262		1.7818	4.4565	3.1356	2.5564
H11	2.9481	3.5899	1.0938	4.2415	2.1604	2.8074	1.7784	4.8998	4.4565	1.7818		4.7726	2.5643	3.0878
H12	3.5899	2.9481	4.2415	1.0938	2.8074	2.1604	4.8998	1.7784	1.7818	4.4565	4.7726		3.0878	2.5643
H13	2.9960	2.4361	2.7765	2.1932	2.1667	1.0892	3.7690	2.5095	2.5564	3.1356	2.5643	3.0878		3.0729
H14	2.4361	2.9960	2.1932	2.7765	1.0892	2.1667	2.5095	3.7690	3.1356	2.5564	3.0878	2.5643	3.0729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	106.555	Cl1	C5	C6	105.317
Cl1	C5	H14	103.894	Cl2	C6	C4	106.555
Cl2	C6	C5	105.317	Cl2	C6	H13	103.894
C3	C5	C6	115.669	C3	C5	H14	113.255
C4	C6	C5	115.669	C4	C6	H13	113.255
C5	C3	H7	110.196	C5	C3	H10	109.189
C5	C3	H11	110.311	C5	C6	H13	111.002
C6	C4	H8	110.196	C6	C4	H9	109.189
C6	C4	H12	110.311	C6	C5	H14	111.002
H7	C3	H10	109.190	H7	C3	H11	108.874
H8	C4	H9	109.190	H8	C4	H12	108.874
H9	C4	H12	109.057	H10	C3	H11	109.057

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

using model chemistry: B3LYP/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	ESP
1	Cl	-0.065	-0.214
2	Cl	-0.065	-0.206
3	C	-0.540	-0.418
4	C	-0.540	-0.513
5	C	-0.343	0.013
6	C	-0.343	-0.030
7	H	0.223	0.153
8	H	0.223	0.183
9	H	0.238	0.175
10	H	0.238	0.147
11	H	0.216	0.146
12	H	0.216	0.174
13	H	0.270	0.202
14	H	0.270	0.187

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	-0.001	0.001	0.004	0.005

	x	y	z
x	8.134	-0.620	0.984
y	-0.620	7.803	-2.769
z	0.984	-2.769	10.487

<r²>	304.132
(<r²>)^1/2	17.439

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

using model chemistry: B3LYP/3-21G

States and conformations

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