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	hartrees
Energy at 0K	-1077.777117
Energy at 298.15K	-1077.786080
HF Energy	-1077.777117
Nuclear repulsion energy	367.777589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3012	0.00
2	A_g	3121	3004	0.00
3	A_g	3086	2971	0.00
4	A_g	3051	2936	0.00
5	A_g	1495	1439	0.00
6	A_g	1494	1438	0.00
7	A_g	1419	1366	0.00
8	A_g	1394	1342	0.00
9	A_g	1276	1228	0.00
10	A_g	1178	1134	0.00
11	A_g	1134	1092	0.00
12	A_g	1030	992	0.00
13	A_g	845	813	0.00
14	A_g	688	662	0.00
15	A_g	476	458	0.00
16	A_g	339	327	0.00
17	A_g	278	268	0.00
18	A_g	230	222	0.00
19	A_u	3129	3012	17.35
20	A_u	3124	3007	30.75
21	A_u	3100	2984	4.75
22	A_u	3050	2936	19.32
23	A_u	1496	1440	16.60
24	A_u	1490	1435	9.91
25	A_u	1419	1366	20.20
26	A_u	1328	1278	2.90
27	A_u	1221	1176	35.31
28	A_u	1093	1052	11.24
29	A_u	1022	983	20.18
30	A_u	976	940	19.29
31	A_u	635	611	82.78
32	A_u	356	343	3.51
33	A_u	334	322	2.73
34	A_u	242	233	2.66
35	A_u	204	196	3.26
36	A_u	67	64	2.82

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.970	1.195	-1.563
Cl2	0.970	-1.195	1.563
C3	-1.881	-0.439	0.406
C4	1.881	0.439	-0.406
C5	-0.658	0.390	0.049
C6	0.658	-0.390	-0.049
H7	-2.774	0.183	0.393
H8	2.774	-0.183	-0.393
H9	1.770	0.866	-1.401
H10	-1.770	-0.866	1.401
H11	-2.018	-1.250	-0.310
H12	2.018	1.250	0.310
H13	0.531	-1.212	-0.751
H14	-0.531	1.212	0.751

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3864	2.7158	3.1677	1.8277	2.7306	2.8465	4.1571	2.7636	3.6974	2.9403	3.5257	2.9502	2.3552
Cl2	4.3864		3.1677	2.7158	2.7306	1.8277	4.1571	2.8465	3.6974	2.7636	3.5257	2.9403	2.3552	2.9502
C3	2.7158	3.1677		3.9471	1.5197	2.5800	1.0883	4.7296	4.2770	1.0883	1.0902	4.2493	2.7846	2.1601
C4	3.1677	2.7158	3.9471		2.5800	1.5197	4.7296	1.0883	1.0883	4.2770	4.2493	1.0902	2.1601	2.7846
C5	1.8277	2.7306	1.5197	2.5800		1.5339	2.1533	3.5076	2.8674	2.1545	2.1599	2.8225	2.1498	1.0886
C6	2.7306	1.8277	2.5800	1.5197	1.5339		3.5076	2.1533	2.1545	2.8674	2.8225	2.1599	1.0886	2.1498
H7	2.8465	4.1571	1.0883	4.7296	2.1533	3.5076		5.6149	4.9320	1.7680	1.7658	4.9093	3.7652	2.4935
H8	4.1571	2.8465	4.7296	1.0883	3.5076	2.1533	5.6149		1.7680	4.9320	4.9093	1.7658	2.4935	3.7652
H9	2.7636	3.6974	4.2770	1.0883	2.8674	2.1545	4.9320	1.7680		4.8348	4.4732	1.7702	2.5049	3.1691
H10	3.6974	2.7636	1.0883	4.2770	2.1545	2.8674	1.7680	4.9320	4.8348		1.7702	4.4732	3.1691	2.5049
H11	2.9403	3.5257	1.0902	4.2493	2.1599	2.8225	1.7658	4.9093	4.4732	1.7702		4.7866	2.5867	3.0651
H12	3.5257	2.9403	4.2493	1.0902	2.8225	2.1599	4.9093	1.7658	1.7702	4.4732	4.7866		3.0651	2.5867
H13	2.9502	2.3552	2.7846	2.1601	2.1498	1.0886	3.7652	2.4935	2.5049	3.1691	2.5867	3.0651		3.0432
H14	2.3552	2.9502	2.1601	2.7846	1.0886	2.1498	2.4935	3.7652	3.1691	2.5049	3.0651	2.5867	3.0432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.096	Cl1	C5	C6	108.326
Cl1	C5	H14	104.873	Cl2	C6	C4	108.096
Cl2	C6	C5	108.326	Cl2	C6	H13	104.873
C3	C5	C6	115.324	C3	C5	H14	110.733
C4	C6	C5	115.324	C4	C6	H13	110.733
C5	C3	H7	110.208	C5	C3	H10	110.307
C5	C3	H11	110.624	C5	C6	H13	108.943
C6	C4	H8	110.208	C6	C4	H9	110.307
C6	C4	H12	110.624	C6	C5	H14	108.943
H7	C3	H10	108.644	H7	C3	H11	108.301
H8	C4	H9	108.644	H8	C4	H12	108.301
H9	C4	H12	108.697	H10	C3	H11	108.697

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.189
2	Cl	-0.189
3	C	-0.245
4	C	-0.245
5	C	0.048
6	C	0.048
7	H	0.100
8	H	0.100
9	H	0.094
10	H	0.094
11	H	0.084
12	H	0.084
13	H	0.108
14	H	0.108

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	11.219	-0.362	0.582
y	-0.362	10.193	-2.184
z	0.582	-2.184	11.753

<r²>	293.264
(<r²>)^1/2	17.125

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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