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	hartrees
Energy at 0K	-1077.127662
Energy at 298.15K	-1077.136727
HF Energy	-1077.127662
Nuclear repulsion energy	369.406574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3029	0.00
2	A_g	3179	3021	0.00
3	A_g	3128	2972	0.00
4	A_g	3093	2939	0.00
5	A_g	1519	1443	0.00
6	A_g	1517	1442	0.00
7	A_g	1440	1369	0.00
8	A_g	1412	1342	0.00
9	A_g	1307	1242	0.00
10	A_g	1199	1139	0.00
11	A_g	1163	1105	0.00
12	A_g	1049	997	0.00
13	A_g	870	827	0.00
14	A_g	721	686	0.00
15	A_g	483	459	0.00
16	A_g	351	334	0.00
17	A_g	289	275	0.00
18	A_g	237	225	0.00
19	A_u	3188	3030	13.72
20	A_u	3180	3021	24.16
21	A_u	3142	2986	7.78
22	A_u	3092	2938	16.08
23	A_u	1521	1445	20.63
24	A_u	1513	1438	10.45
25	A_u	1439	1367	26.30
26	A_u	1337	1271	5.04
27	A_u	1251	1189	38.74
28	A_u	1115	1060	9.74
29	A_u	1041	989	38.02
30	A_u	992	943	15.21
31	A_u	679	646	80.82
32	A_u	363	345	3.31
33	A_u	338	321	2.67
34	A_u	252	240	3.61
35	A_u	207	197	2.96
36	A_u	69	66	3.28

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.952	1.182	-1.555
Cl2	0.952	-1.182	1.555
C3	-1.872	-0.438	0.404
C4	1.872	0.438	-0.404
C5	-0.655	0.393	0.050
C6	0.655	-0.393	-0.050
H7	-2.770	0.186	0.394
H8	2.770	-0.186	-0.394
H9	1.757	0.868	-1.403
H10	-1.757	-0.868	1.403
H11	-2.008	-1.251	-0.315
H12	2.008	1.251	0.315
H13	0.523	-1.217	-0.758
H14	-0.523	1.217	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3466	2.7040	3.1394	1.8137	2.7070	2.8453	4.1321	2.7316	3.6880	2.9285	3.5020	2.9271	2.3531
Cl2	4.3466		3.1394	2.7040	2.7070	1.8137	4.1321	2.8453	3.6880	2.7316	3.5020	2.9285	2.3531	2.9271
C3	2.7040	3.1394		3.9296	1.5160	2.5679	1.0928	4.7170	4.2594	1.0933	1.0947	4.2327	2.7739	2.1644
C4	3.1394	2.7040	3.9296		2.5679	1.5160	4.7170	1.0928	1.0933	4.2594	4.2327	1.0947	2.1644	2.7739
C5	1.8137	2.7070	1.5160	2.5679		1.5305	2.1530	3.5013	2.8555	2.1528	2.1609	2.8099	2.1524	1.0941
C6	2.7070	1.8137	2.5679	1.5160	1.5305		3.5013	2.1530	2.1528	2.8555	2.8099	2.1609	1.0941	2.1524
H7	2.8453	4.1321	1.0928	4.7170	2.1530	3.5013		5.6078	4.9180	1.7760	1.7743	4.8958	3.7597	2.4994
H8	4.1321	2.8453	4.7170	1.0928	3.5013	2.1530	5.6078		1.7760	4.9180	4.8958	1.7743	2.4994	3.7597
H9	2.7316	3.6880	4.2594	1.0933	2.8555	2.1528	4.9180	1.7760		4.8202	4.4552	1.7782	2.5072	3.1606
H10	3.6880	2.7316	1.0933	4.2594	2.1528	2.8555	1.7760	4.9180	4.8202		1.7782	4.4552	3.1606	2.5072
H11	2.9285	3.5020	1.0947	4.2327	2.1609	2.8099	1.7743	4.8958	4.4552	1.7782		4.7736	2.5692	3.0743
H12	3.5020	2.9285	4.2327	1.0947	2.8099	2.1609	4.8958	1.7743	1.7782	4.4552	4.7736		3.0743	2.5692
H13	2.9271	2.3531	2.7739	2.1644	2.1524	1.0941	3.7597	2.4994	2.5072	3.1606	2.5692	3.0743		3.0524
H14	2.3531	2.9271	2.1644	2.7739	1.0941	2.1524	2.4994	3.7597	3.1606	2.5072	3.0743	2.5692	3.0524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.267	Cl1	C5	C6	107.788
Cl1	C5	H14	105.345	Cl2	C6	C4	108.267
Cl2	C6	C5	107.788	Cl2	C6	H13	105.345
C3	C5	C6	114.895	C3	C5	H14	111.010
C4	C6	C5	114.895	C4	C6	H13	111.010
C5	C3	H7	110.177	C5	C3	H10	110.134
C5	C3	H11	110.693	C5	C6	H13	109.050
C6	C4	H8	110.177	C6	C4	H9	110.134
C6	C4	H12	110.693	C6	C5	H14	109.050
H7	C3	H10	108.660	H7	C3	H11	108.401
H8	C4	H9	108.660	H8	C4	H12	108.401
H9	C4	H12	108.721	H10	C3	H11	108.721

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

using model chemistry: PBE1PBE/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	-0.065
2	Cl	-0.065
3	C	-0.515
4	C	-0.515
5	C	-0.260
6	C	-0.260
7	H	0.201
8	H	0.201
9	H	0.212
10	H	0.212
11	H	0.193
12	H	0.193
13	H	0.233
14	H	0.233

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.056	-0.440	0.652
y	-0.440	8.417	-2.097
z	0.652	-2.097	10.147

<r²>	290.067
(<r²>)^1/2	17.031

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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