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	hartrees
Energy at 0K	-1077.742860
Energy at 298.15K	-1077.751825
Nuclear repulsion energy	366.247008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3026	0.00
2	A_g	3126	3021	0.00
3	A_g	3099	2995	0.00
4	A_g	3055	2952	0.00
5	A_g	1511	1460	0.00
6	A_g	1509	1459	0.00
7	A_g	1433	1384	0.00
8	A_g	1406	1358	0.00
9	A_g	1294	1250	0.00
10	A_g	1183	1143	0.00
11	A_g	1140	1101	0.00
12	A_g	1037	1002	0.00
13	A_g	847	819	0.00
14	A_g	686	663	0.00
15	A_g	477	461	0.00
16	A_g	342	331	0.00
17	A_g	280	270	0.00
18	A_g	229	221	0.00
19	A_u	3133	3027	24.90
20	A_u	3131	3026	43.16
21	A_u	3110	3005	4.44
22	A_u	3054	2951	21.08
23	A_u	1514	1463	20.31
24	A_u	1505	1454	10.94
25	A_u	1433	1385	21.49
26	A_u	1333	1288	3.70
27	A_u	1243	1201	43.08
28	A_u	1100	1063	14.59
29	A_u	1029	995	23.17
30	A_u	979	946	21.30
31	A_u	629	608	100.28
32	A_u	359	347	3.47
33	A_u	334	323	2.95
34	A_u	245	237	2.99
35	A_u	203	196	2.74
36	A_u	64	62	3.81

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.970	1.201	-1.570
Cl2	0.970	-1.201	1.570
C3	-1.882	-0.440	0.407
C4	1.882	0.440	-0.407
C5	-0.658	0.389	0.057
C6	0.658	-0.389	-0.057
H7	-2.777	0.183	0.393
H8	2.777	-0.183	-0.393
H9	1.777	0.870	-1.404
H10	-1.777	-0.870	1.404
H11	-2.021	-1.254	-0.308
H12	2.021	1.254	0.308
H13	0.530	-1.219	-0.753
H14	-0.530	1.219	0.753

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4033	2.7266	3.1724	1.8451	2.7323	2.8560	4.1636	2.7719	3.7129	2.9537	3.5322	2.9615	2.3649
Cl2	4.4033		3.1724	2.7266	2.7323	1.8451	4.1636	2.8560	3.7129	2.7719	3.5322	2.9537	2.3649	2.9615
C3	2.7266	3.1724		3.9507	1.5199	2.5825	1.0905	4.7342	4.2882	1.0909	1.0924	4.2564	2.7880	2.1680
C4	3.1724	2.7266	3.9507		2.5825	1.5199	4.7342	1.0905	1.0909	4.2882	4.2564	1.0924	2.1680	2.7880
C5	1.8451	2.7323	1.5199	2.5825		1.5331	2.1555	3.5110	2.8804	2.1571	2.1667	2.8261	2.1577	1.0902
C6	2.7323	1.8451	2.5825	1.5199	1.5331		3.5110	2.1555	2.1571	2.8804	2.8261	2.1667	1.0902	2.1577
H7	2.8560	4.1636	1.0905	4.7342	2.1555	3.5110		5.6210	4.9441	1.7688	1.7689	4.9168	3.7706	2.4999
H8	4.1636	2.8560	4.7342	1.0905	3.5110	2.1555	5.6210		1.7688	4.9441	4.9168	1.7689	2.4999	3.7706
H9	2.7719	3.7129	4.2882	1.0909	2.8804	2.1571	4.9441	1.7688		4.8528	4.4878	1.7722	2.5179	3.1787
H10	3.7129	2.7719	1.0909	4.2882	2.1571	2.8804	1.7688	4.9441	4.8528		1.7722	4.4878	3.1787	2.5179
H11	2.9537	3.5322	1.0924	4.2564	2.1667	2.8261	1.7689	4.9168	4.4878	1.7722		4.7971	2.5902	3.0767
H12	3.5322	2.9537	4.2564	1.0924	2.8261	2.1667	4.9168	1.7689	1.7722	4.4878	4.7971		3.0767	2.5902
H13	2.9615	2.3649	2.7880	2.1680	2.1577	1.0902	3.7706	2.4999	2.5179	3.1787	2.5902	3.0767		3.0558
H14	2.3649	2.9615	2.1680	2.7880	1.0902	2.1577	2.4999	3.7706	3.1787	2.5179	3.0767	2.5902	3.0558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.861	Cl1	C5	C6	107.600
Cl1	C5	H14	104.393	Cl2	C6	C4	107.861
Cl2	C6	C5	107.600	Cl2	C6	H13	104.393
C3	C5	C6	115.532	C3	C5	H14	111.263
C4	C6	C5	115.532	C4	C6	H13	111.263
C5	C3	H7	110.242	C5	C3	H10	110.345
C5	C3	H11	111.020	C5	C6	H13	109.517
C6	C4	H8	110.242	C6	C4	H9	110.345
C6	C4	H12	111.020	C6	C5	H14	109.517
H7	C3	H10	108.364	H7	C3	H11	108.262
H8	C4	H9	108.364	H8	C4	H12	108.262
H9	C4	H12	108.530	H10	C3	H11	108.530

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	Cl	-0.097	-0.180
2	Cl	-0.097	-0.169
3	C	-0.584	-0.413
4	C	-0.584	-0.528
5	C	-0.297	0.038
6	C	-0.297	-0.012
7	H	0.238	0.140
8	H	0.238	0.174
9	H	0.247	0.173
10	H	0.247	0.138
11	H	0.225	0.133
12	H	0.225	0.167
13	H	0.268	0.179
14	H	0.268	0.161

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	-0.002	-0.000	0.002	0.003

	x	y	z
x	9.921	-0.529	0.750
y	-0.529	9.137	-2.592
z	0.750	-2.592	11.191

<r²>	296.175
(<r²>)^1/2	17.210

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

using model chemistry: B3LYP/6-311G*

States and conformations

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