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	hartrees
Energy at 0K	-55.899436
Energy at 298.15K	-55.908653
Nuclear repulsion energy	135.304525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3298	3009	0.00
2	A_g	3284	2997	0.00
3	A_g	3272	2985	0.00
4	A_g	3178	2900	0.00
5	A_g	1632	1489	0.00
6	A_g	1631	1488	0.00
7	A_g	1568	1431	0.00
8	A_g	1529	1395	0.00
9	A_g	1387	1265	0.00
10	A_g	1299	1185	0.00
11	A_g	1240	1132	0.00
12	A_g	1132	1033	0.00
13	A_g	919	838	0.00
14	A_g	701	639	0.00
15	A_g	499	456	0.00
16	A_g	354	323	0.00
17	A_g	285	260	0.00
18	A_g	230	210	0.00
19	A_u	3313	3023	32.39
20	A_u	3285	2997	31.84
21	A_u	3271	2984	33.24
22	A_u	3177	2899	33.20
23	A_u	1634	1491	20.45
24	A_u	1627	1485	14.14
25	A_u	1569	1431	19.50
26	A_u	1439	1313	2.43
27	A_u	1328	1212	69.49
28	A_u	1195	1090	19.13
29	A_u	1126	1027	21.63
30	A_u	1059	966	22.24
31	A_u	624	569	165.96
32	A_u	373	341	7.39
33	A_u	344	314	5.48
34	A_u	248	227	5.10
35	A_u	206	188	4.86
36	A_u	62	57	6.60

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.990	1.231	-1.600
Cl2	0.990	-1.231	1.600
C3	-1.895	-0.446	0.414
C4	1.895	0.446	-0.414
C5	-0.658	0.389	0.078
C6	0.658	-0.389	-0.078
H7	-2.781	0.176	0.385
H8	2.781	-0.176	-0.385
H9	1.799	0.866	-1.408
H10	-1.799	-0.866	1.408
H11	-2.021	-1.256	-0.297
H12	2.021	1.256	0.297
H13	0.532	-1.220	-0.752
H14	-0.532	1.220	0.752

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4970	2.7730	3.2166	1.9065	2.7672	2.8740	4.2040	2.8188	3.7546	2.9915	3.5584	3.0073	2.3965
Cl2	4.4970		3.2166	2.7730	2.7672	1.9065	4.2040	2.8740	3.7546	2.8188	3.5584	2.9915	2.3965	3.0073
C3	2.7730	3.2166		3.9811	1.5297	2.6011	1.0825	4.7513	4.3224	1.0829	1.0844	4.2718	2.8016	2.1798
C4	3.2166	2.7730	3.9811		2.6011	1.5297	4.7513	1.0825	1.0829	4.3224	4.2718	1.0844	2.1798	2.8016
C5	1.9065	2.7672	1.5297	2.6011		1.5368	2.1550	3.5156	2.9104	2.1545	2.1683	2.8247	2.1665	1.0783
C6	2.7672	1.9065	2.6011	1.5297	1.5368		3.5156	2.1550	2.1545	2.9104	2.8247	2.1683	1.0783	2.1665
H7	2.8740	4.2040	1.0825	4.7513	2.1550	3.5156		5.6254	4.9657	1.7595	1.7580	4.9225	3.7701	2.5069
H8	4.2040	2.8740	4.7513	1.0825	3.5156	2.1550	5.6254		1.7595	4.9657	4.9225	1.7580	2.5069	3.7701
H9	2.8188	3.7546	4.3224	1.0829	2.9104	2.1545	4.9657	1.7595		4.8849	4.5084	1.7622	2.5271	3.1970
H10	3.7546	2.8188	1.0829	4.3224	2.1545	2.9104	1.7595	4.9657	4.8849		1.7622	4.5084	3.1970	2.5271
H11	2.9915	3.5584	1.0844	4.2718	2.1683	2.8247	1.7580	4.9225	4.5084	1.7622		4.7957	2.5933	3.0740
H12	3.5584	2.9915	4.2718	1.0844	2.8247	2.1683	4.9225	1.7580	1.7622	4.5084	4.7957		3.0740	2.5933
H13	3.0073	2.3965	2.8016	2.1798	2.1665	1.0783	3.7701	2.5069	2.5271	3.1970	2.5933	3.0740		3.0580
H14	2.3965	3.0073	2.1798	2.8016	1.0783	2.1665	2.5069	3.7701	3.1970	2.5271	3.0740	2.5933	3.0580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.097	Cl1	C5	C6	106.462
Cl1	C5	H14	103.293	Cl2	C6	C4	107.097
Cl2	C6	C5	106.462	Cl2	C6	H13	103.293
C3	C5	C6	116.041	C3	C5	H14	112.243
C4	C6	C5	116.041	C4	C6	H13	112.243
C5	C3	H7	109.991	C5	C3	H10	109.927
C5	C3	H11	110.941	C5	C6	H13	110.656
C6	C4	H8	109.991	C6	C4	H9	109.927
C6	C4	H12	110.941	C6	C5	H14	110.656
H7	C3	H10	108.686	H7	C3	H11	108.449
H8	C4	H9	108.686	H8	C4	H12	108.449
H9	C4	H12	108.795	H10	C3	H11	108.795

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

using model chemistry: HF/CEP-121G

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	-0.098
2	Cl	-0.098
3	C	-0.420
4	C	-0.420
5	C	-0.222
6	C	-0.222
7	H	0.182
8	H	0.182
9	H	0.187
10	H	0.187
11	H	0.165
12	H	0.165
13	H	0.206
14	H	0.206

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.628	-0.613	0.896
y	-0.613	8.552	-2.778
z	0.896	-2.778	11.128

<r²>	184.595
(<r²>)^1/2	13.587

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

using model chemistry: HF/CEP-121G

States and conformations

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