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	hartrees
Energy at 0K	-1077.637956
Energy at 298.15K	-1077.646992
Nuclear repulsion energy	369.965490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3031	0.00
2	A_g	3185	3023	0.00
3	A_g	3134	2975	0.00
4	A_g	3099	2942	0.00
5	A_g	1522	1445	0.00
6	A_g	1518	1441	0.00
7	A_g	1440	1367	0.00
8	A_g	1410	1339	0.00
9	A_g	1303	1237	0.00
10	A_g	1197	1136	0.00
11	A_g	1161	1102	0.00
12	A_g	1047	994	0.00
13	A_g	868	824	0.00
14	A_g	716	680	0.00
15	A_g	478	454	0.00
16	A_g	353	335	0.00
17	A_g	291	276	0.00
18	A_g	232	220	0.00
19	A_u	3194	3032	15.58
20	A_u	3185	3024	25.67
21	A_u	3149	2989	8.21
22	A_u	3098	2941	16.89
23	A_u	1523	1446	20.63
24	A_u	1514	1437	8.77
25	A_u	1439	1366	22.90
26	A_u	1335	1267	5.34
27	A_u	1247	1184	40.27
28	A_u	1113	1057	9.11
29	A_u	1039	986	36.11
30	A_u	989	939	14.47
31	A_u	675	641	83.32
32	A_u	361	342	3.10
33	A_u	331	314	2.85
34	A_u	257	244	4.49
35	A_u	203	193	2.34
36	A_u	66	63	3.25

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.950	1.183	-1.551
Cl2	0.950	-1.183	1.551
C3	-1.869	-0.437	0.405
C4	1.869	0.437	-0.405
C5	-0.653	0.393	0.053
C6	0.653	-0.393	-0.053
H7	-2.765	0.184	0.388
H8	2.765	-0.184	-0.388
H9	1.757	0.863	-1.403
H10	-1.757	-0.863	1.403
H11	-1.999	-1.251	-0.312
H12	1.999	1.251	0.312
H13	0.520	-1.213	-0.760
H14	-0.520	1.213	0.760

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3401	2.7014	3.1332	1.8128	2.7015	2.8385	4.1257	2.7295	3.6831	2.9270	3.4890	2.9206	2.3509
Cl2	4.3401		3.1332	2.7014	2.7015	1.8128	4.1257	2.8385	3.6831	2.7295	3.4890	2.9270	2.3509	2.9206
C3	2.7014	3.1332		3.9234	1.5140	2.5633	1.0903	4.7083	4.2549	1.0908	1.0922	4.2221	2.7682	2.1615
C4	3.1332	2.7014	3.9234		2.5633	1.5140	4.7083	1.0903	1.0908	4.2549	4.2221	1.0922	2.1615	2.7682
C5	1.8128	2.7015	1.5140	2.5633		1.5272	2.1490	3.4941	2.8540	2.1490	2.1563	2.7998	2.1480	1.0914
C6	2.7015	1.8128	2.5633	1.5140	1.5272		3.4941	2.1490	2.1490	2.8540	2.7998	2.1563	1.0914	2.1480
H7	2.8385	4.1257	1.0903	4.7083	2.1490	3.4941		5.5966	4.9109	1.7723	1.7707	4.8834	3.7494	2.4983
H8	4.1257	2.8385	4.7083	1.0903	3.4941	2.1490	5.5966		1.7723	4.9109	4.8834	1.7707	2.4983	3.7494
H9	2.7295	3.6831	4.2549	1.0908	2.8540	2.1490	4.9109	1.7723		4.8161	4.4464	1.7747	2.5010	3.1593
H10	3.6831	2.7295	1.0908	4.2549	2.1490	2.8540	1.7723	4.9109	4.8161		1.7747	4.4464	3.1593	2.5010
H11	2.9270	3.4890	1.0922	4.2221	2.1563	2.7998	1.7707	4.8834	4.4464	1.7747		4.7586	2.5588	3.0682
H12	3.4890	2.9270	4.2221	1.0922	2.7998	2.1563	4.8834	1.7707	1.7747	4.4464	4.7586		3.0682	2.5588
H13	2.9206	2.3509	2.7682	2.1615	2.1480	1.0914	3.7494	2.4983	2.5010	3.1593	2.5588	3.0682		3.0459
H14	2.3509	2.9206	2.1615	2.7682	1.0914	2.1480	2.4983	3.7494	3.1593	2.5010	3.0682	2.5588	3.0459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.255	Cl1	C5	C6	107.658
Cl1	C5	H14	105.380	Cl2	C6	C4	108.255
Cl2	C6	C5	107.658	Cl2	C6	H13	105.380
C3	C5	C6	114.886	C3	C5	H14	111.085
C4	C6	C5	114.886	C4	C6	H13	111.085
C5	C3	H7	110.152	C5	C3	H10	110.118
C5	C3	H11	110.616	C5	C6	H13	109.087
C6	C4	H8	110.152	C6	C4	H9	110.118
C6	C4	H12	110.616	C6	C5	H14	109.087
H7	C3	H10	108.690	H7	C3	H11	108.448
H8	C4	H9	108.690	H8	C4	H12	108.448
H9	C4	H12	108.766	H10	C3	H11	108.766

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

using model chemistry: B1B95/6-31G*

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	-0.069
2	Cl	-0.069
3	C	-0.484
4	C	-0.484
5	C	-0.249
6	C	-0.249
7	H	0.192
8	H	0.192
9	H	0.202
10	H	0.202
11	H	0.184
12	H	0.184
13	H	0.224
14	H	0.224

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.056	-0.439	0.648
y	-0.439	8.416	-2.096
z	0.648	-2.096	10.136

<r²>	289.120
(<r²>)^1/2	17.004

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

using model chemistry: B1B95/6-31G*

States and conformations

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