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	hartrees
Energy at 0K	-55.993654
Energy at 298.15K	-56.002968
Nuclear repulsion energy	136.819967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3338	2998	0.00
2	A_g	3333	2993	0.00
3	A_g	3317	2979	0.00
4	A_g	3245	2914	0.00
5	A_g	1626	1460	0.00
6	A_g	1621	1456	0.00
7	A_g	1562	1402	0.00
8	A_g	1526	1370	0.00
9	A_g	1400	1257	0.00
10	A_g	1283	1152	0.00
11	A_g	1226	1101	0.00
12	A_g	1122	1007	0.00
13	A_g	924	830	0.00
14	A_g	764	686	0.00
15	A_g	500	449	0.00
16	A_g	369	331	0.00
17	A_g	302	272	0.00
18	A_g	243	218	0.00
19	A_u	3349	3007	79.93
20	A_u	3336	2996	41.03
21	A_u	3317	2979	45.18
22	A_u	3245	2914	53.12
23	A_u	1626	1460	15.02
24	A_u	1617	1452	4.66
25	A_u	1554	1396	3.50
26	A_u	1431	1285	8.29
27	A_u	1341	1204	67.02
28	A_u	1184	1063	14.22
29	A_u	1106	993	22.67
30	A_u	1043	936	17.28
31	A_u	712	639	131.94
32	A_u	384	345	4.41
33	A_u	353	317	3.44
34	A_u	262	236	3.34
35	A_u	214	192	3.39
36	A_u	68	61	4.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.974	1.195	-1.552
Cl2	0.974	-1.195	1.552
C3	-1.893	-0.444	0.411
C4	1.893	0.444	-0.411
C5	-0.659	0.398	0.058
C6	0.659	-0.398	-0.058
H7	-2.783	0.181	0.383
H8	2.783	-0.181	-0.383
H9	1.790	0.862	-1.409
H10	-1.790	-0.862	1.409
H11	-2.018	-1.258	-0.303
H12	2.018	1.258	0.303
H13	0.531	-1.214	-0.760
H14	-0.531	1.214	0.760

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3748	2.7170	3.1759	1.8244	2.7261	2.8364	4.1684	2.7870	3.6967	2.9440	3.5212	2.9488	2.3541
Cl2	4.3748		3.1759	2.7170	2.7261	1.8244	4.1684	2.8364	3.6967	2.7870	3.5212	2.9440	2.3541	2.9488
C3	2.7170	3.1759		3.9746	1.5349	2.5949	1.0880	4.7504	4.3104	1.0876	1.0899	4.2670	2.7998	2.1743
C4	3.1759	2.7170	3.9746		2.5949	1.5349	4.7504	1.0880	1.0876	4.3104	4.2670	1.0899	2.1743	2.7998
C5	1.8244	2.7261	1.5349	2.5949		1.5430	2.1601	3.5179	2.8919	2.1659	2.1727	2.8225	2.1639	1.0842
C6	2.7261	1.8244	2.5949	1.5349	1.5430		3.5179	2.1601	2.1659	2.8919	2.8225	2.1727	1.0842	2.1639
H7	2.8364	4.1684	1.0880	4.7504	2.1601	3.5179		5.6305	4.9584	1.7691	1.7683	4.9215	3.7730	2.5066
H8	4.1684	2.8364	4.7504	1.0880	3.5179	2.1601	5.6305		1.7691	4.9584	4.9215	1.7683	2.5066	3.7730
H9	2.7870	3.6967	4.3104	1.0876	2.8919	2.1659	4.9584	1.7691		4.8710	4.4967	1.7721	2.5137	3.1956
H10	3.6967	2.7870	1.0876	4.3104	2.1659	2.8919	1.7691	4.9584	4.8710		1.7721	4.4967	3.1956	2.5137
H11	2.9440	3.5212	1.0899	4.2670	2.1727	2.8225	1.7683	4.9215	4.4967	1.7721		4.7952	2.5901	3.0750
H12	3.5212	2.9440	4.2670	1.0899	2.8225	2.1727	4.9215	1.7683	1.7721	4.4967	4.7952		3.0750	2.5901
H13	2.9488	2.3541	2.7998	2.1743	2.1639	1.0842	3.7730	2.5066	2.5137	3.1956	2.5901	3.0750		3.0553
H14	2.3541	2.9488	2.1743	2.7998	1.0842	2.1639	2.5066	3.7730	3.1956	2.5137	3.0750	2.5901	3.0553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.644	Cl1	C5	C6	107.811
Cl1	C5	H14	105.209	Cl2	C6	C4	107.644
Cl2	C6	C5	107.811	Cl2	C6	H13	105.209
C3	C5	C6	114.926	C3	C5	H14	111.058
C4	C6	C5	114.926	C4	C6	H13	111.058
C5	C3	H7	109.710	C5	C3	H10	110.185
C5	C3	H11	110.591	C5	C6	H13	109.665
C6	C4	H8	109.710	C6	C4	H9	110.185
C6	C4	H12	110.591	C6	C5	H14	109.665
H7	C3	H10	108.808	H7	C3	H11	108.568
H8	C4	H9	108.808	H8	C4	H12	108.568
H9	C4	H12	108.937	H10	C3	H11	108.937

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

using model chemistry: HF/CEP-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	-0.218
2	Cl	-0.218
3	C	-0.264
4	C	-0.264
5	C	-0.103
6	C	-0.103
7	H	0.157
8	H	0.157
9	H	0.135
10	H	0.135
11	H	0.116
12	H	0.116
13	H	0.177
14	H	0.177

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.525	-0.373	0.730
y	-0.373	7.930	-2.294
z	0.730	-2.294	10.169

<r²>	179.825
(<r²>)^1/2	13.410

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

using model chemistry: HF/CEP-31G*

States and conformations

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