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	hartrees
Energy at 0K	-1077.151277
Energy at 298.15K	-1077.160108
Nuclear repulsion energy	367.352609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3066	3045	0.00
2	A_g	3057	3036	0.00
3	A_g	3003	2982	0.00
4	A_g	2982	2962	0.00
5	A_g	1440	1430	0.00
6	A_g	1438	1428	0.00
7	A_g	1359	1350	0.00
8	A_g	1341	1331	0.00
9	A_g	1224	1215	0.00
10	A_g	1139	1131	0.00
11	A_g	1108	1100	0.00
12	A_g	992	985	0.00
13	A_g	823	818	0.00
14	A_g	671	667	0.00
15	A_g	463	460	0.00
16	A_g	330	327	0.00
17	A_g	271	269	0.00
18	A_g	227	226	0.00
19	A_u	3067	3046	16.92
20	A_u	3057	3036	23.47
21	A_u	3019	2998	7.64
22	A_u	2981	2961	17.47
23	A_u	1441	1431	15.08
24	A_u	1435	1425	12.48
25	A_u	1359	1349	27.37
26	A_u	1276	1267	2.93
27	A_u	1171	1163	29.92
28	A_u	1062	1055	7.80
29	A_u	987	980	30.90
30	A_u	949	942	17.20
31	A_u	629	624	74.36
32	A_u	342	340	3.19
33	A_u	323	321	2.71
34	A_u	237	235	2.71
35	A_u	198	197	3.56
36	A_u	67	67	2.71

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.956	1.186	-1.573
Cl2	0.956	-1.186	1.573
C3	-1.878	-0.439	0.405
C4	1.878	0.439	-0.405
C5	-0.657	0.391	0.053
C6	0.657	-0.391	-0.053
H7	-2.778	0.188	0.403
H8	2.778	-0.188	-0.403
H9	1.756	0.879	-1.403
H10	-1.756	-0.879	1.403
H11	-2.019	-1.250	-0.322
H12	2.019	1.250	0.322
H13	0.526	-1.227	-0.753
H14	-0.526	1.227	0.753

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3789	2.7207	3.1548	1.8338	2.7202	2.8665	4.1467	2.7342	3.7095	2.9380	3.5281	2.9479	2.3654
Cl2	4.3789		3.1548	2.7207	2.7202	1.8338	4.1467	2.8665	3.7095	2.7342	3.5281	2.9380	2.3654	2.9479
C3	2.7207	3.1548		3.9414	1.5179	2.5764	1.0966	4.7318	4.2675	1.0977	1.0988	4.2487	2.7822	2.1736
C4	3.1548	2.7207	3.9414		2.5764	1.5179	4.7318	1.0966	1.0977	4.2675	4.2487	1.0988	2.1736	2.7822
C5	1.8338	2.7202	1.5179	2.5764		1.5327	2.1588	3.5127	2.8599	2.1552	2.1659	2.8240	2.1600	1.0984
C6	2.7202	1.8338	2.5764	1.5179	1.5327		3.5127	2.1588	2.1552	2.8599	2.8240	2.1659	1.0984	2.1600
H7	2.8665	4.1467	1.0966	4.7318	2.1588	3.5127		5.6258	4.9285	1.7843	1.7805	4.9139	3.7751	2.5043
H8	4.1467	2.8665	4.7318	1.0966	3.5127	2.1588	5.6258		1.7843	4.9285	4.9139	1.7805	2.5043	3.7751
H9	2.7342	3.7095	4.2675	1.0977	2.8599	2.1552	4.9285	1.7843		4.8268	4.4673	1.7844	2.5241	3.1585
H10	3.7095	2.7342	1.0977	4.2675	2.1552	2.8599	1.7843	4.9285	4.8268		1.7844	4.4673	3.1585	2.5241
H11	2.9380	3.5281	1.0988	4.2487	2.1659	2.8240	1.7805	4.9139	4.4673	1.7844		4.7941	2.5816	3.0862
H12	3.5281	2.9380	4.2487	1.0988	2.8240	2.1659	4.9139	1.7805	1.7844	4.4673	4.7941		3.0862	2.5816
H13	2.9479	2.3654	2.7822	2.1736	2.1600	1.0984	3.7751	2.5043	2.5241	3.1585	2.5816	3.0862		3.0652
H14	2.3654	2.9479	2.1736	2.7822	1.0984	2.1600	2.5043	3.7751	3.1585	2.5241	3.0862	2.5816	3.0652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.165	Cl1	C5	C6	107.469
Cl1	C5	H14	104.749	Cl2	C6	C4	108.165
Cl2	C6	C5	107.469	Cl2	C6	H13	104.749
C3	C5	C6	115.250	C3	C5	H14	111.350
C4	C6	C5	115.250	C4	C6	H13	111.350
C5	C3	H7	110.284	C5	C3	H10	109.928
C5	C3	H11	110.713	C5	C6	H13	109.250
C6	C4	H8	110.284	C6	C4	H9	109.928
C6	C4	H12	110.713	C6	C5	H14	109.250
H7	C3	H10	108.810	H7	C3	H11	108.394
H8	C4	H9	108.810	H8	C4	H12	108.394
H9	C4	H12	108.660	H10	C3	H11	108.660

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.167
2	Cl	-0.167
3	C	-0.259
4	C	-0.259
5	C	-0.018
6	C	-0.018
7	H	0.111
8	H	0.111
9	H	0.110
10	H	0.110
11	H	0.102
12	H	0.102
13	H	0.121
14	H	0.121

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	11.513	-0.381	0.592
y	-0.381	10.263	-2.323
z	0.592	-2.323	11.926

<r²>	293.331
(<r²>)^1/2	17.127

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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