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	hartrees
Energy at 0K	-1077.638774
Energy at 298.15K	-1077.647837
Nuclear repulsion energy	369.187795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3034	0.00
2	A_g	3180	3026	0.00
3	A_g	3129	2977	0.00
4	A_g	3091	2941	0.00
5	A_g	1508	1434	0.00
6	A_g	1506	1433	0.00
7	A_g	1431	1362	0.00
8	A_g	1406	1338	0.00
9	A_g	1298	1235	0.00
10	A_g	1193	1136	0.00
11	A_g	1157	1101	0.00
12	A_g	1043	992	0.00
13	A_g	866	824	0.00
14	A_g	717	682	0.00
15	A_g	483	459	0.00
16	A_g	349	332	0.00
17	A_g	287	273	0.00
18	A_g	237	226	0.00
19	A_u	3189	3034	13.46
20	A_u	3181	3027	24.19
21	A_u	3143	2990	7.78
22	A_u	3090	2940	17.05
23	A_u	1509	1436	18.80
24	A_u	1502	1429	10.16
25	A_u	1429	1360	24.61
26	A_u	1332	1267	4.50
27	A_u	1242	1182	38.55
28	A_u	1109	1056	9.88
29	A_u	1035	985	37.12
30	A_u	988	940	16.09
31	A_u	673	640	82.49
32	A_u	362	344	3.47
33	A_u	337	320	2.67
34	A_u	251	238	3.51
35	A_u	207	197	3.29
36	A_u	69	65	3.32

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.952	1.184	-1.558
Cl2	0.952	-1.184	1.558
C3	-1.873	-0.438	0.404
C4	1.873	0.438	-0.404
C5	-0.655	0.392	0.050
C6	0.655	-0.392	-0.050
H7	-2.768	0.185	0.396
H8	2.768	-0.185	-0.396
H9	1.756	0.869	-1.400
H10	-1.756	-0.869	1.400
H11	-2.010	-1.249	-0.315
H12	2.010	1.249	0.315
H13	0.525	-1.217	-0.755
H14	-0.525	1.217	0.755

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3524	2.7071	3.1414	1.8172	2.7094	2.8485	4.1307	2.7309	3.6888	2.9297	3.5052	2.9309	2.3523
Cl2	4.3524		3.1414	2.7071	2.7094	1.8172	4.1307	2.8485	3.6888	2.7309	3.5052	2.9297	2.3523	2.9309
C3	2.7071	3.1414		3.9307	1.5158	2.5688	1.0905	4.7161	4.2578	1.0910	1.0924	4.2343	2.7743	2.1633
C4	3.1414	2.7071	3.9307		2.5688	1.5158	4.7161	1.0905	1.0910	4.2578	4.2343	1.0924	2.1633	2.7743
C5	1.8172	2.7094	1.5158	2.5688		1.5305	2.1510	3.4999	2.8535	2.1500	2.1594	2.8117	2.1517	1.0923
C6	2.7094	1.8172	2.5688	1.5158	1.5305		3.4999	2.1510	2.1500	2.8535	2.8117	2.1594	1.0923	2.1517
H7	2.8485	4.1307	1.0905	4.7161	2.1510	3.4999		5.6045	4.9151	1.7724	1.7707	4.8956	3.7589	2.4955
H8	4.1307	2.8485	4.7161	1.0905	3.4999	2.1510	5.6045		1.7724	4.9151	4.8956	1.7707	2.4955	3.7589
H9	2.7309	3.6888	4.2578	1.0910	2.8535	2.1500	4.9151	1.7724		4.8154	4.4545	1.7745	2.5065	3.1565
H10	3.6888	2.7309	1.0910	4.2578	2.1500	2.8535	1.7724	4.9151	4.8154		1.7745	4.4545	3.1565	2.5065
H11	2.9297	3.5052	1.0924	4.2343	2.1594	2.8117	1.7707	4.8956	4.4545	1.7745		4.7744	2.5725	3.0711
H12	3.5052	2.9297	4.2343	1.0924	2.8117	2.1594	4.8956	1.7707	1.7745	4.4545	4.7744		3.0711	2.5725
H13	2.9309	2.3523	2.7743	2.1633	2.1517	1.0923	3.7589	2.4955	2.5065	3.1565	2.5725	3.0711		3.0502
H14	2.3523	2.9309	2.1633	2.7743	1.0923	2.1517	2.4955	3.7589	3.1565	2.5065	3.0711	2.5725	3.0502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.290	Cl1	C5	C6	107.754
Cl1	C5	H14	105.156	Cl2	C6	C4	108.290
Cl2	C6	C5	107.754	Cl2	C6	H13	105.156
C3	C5	C6	114.973	C3	C5	H14	111.049
C4	C6	C5	114.973	C4	C6	H13	111.049
C5	C3	H7	110.176	C5	C3	H10	110.066
C5	C3	H11	110.727	C5	C6	H13	109.105
C6	C4	H8	110.176	C6	C4	H9	110.066
C6	C4	H12	110.727	C6	C5	H14	109.105
H7	C3	H10	108.673	H7	C3	H11	108.418
H8	C4	H9	108.673	H8	C4	H12	108.418
H9	C4	H12	108.726	H10	C3	H11	108.726

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

using model chemistry: mPW1PW91/6-31G**

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
1	Cl	-0.070
2	Cl	-0.070
3	C	-0.381
4	C	-0.381
5	C	-0.228
6	C	-0.228
7	H	0.159
8	H	0.159
9	H	0.170
10	H	0.170
11	H	0.153
12	H	0.153
13	H	0.196
14	H	0.196

	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>	290.396
(<r²>)^1/2	17.041

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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