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	hartrees
Energy at 0K	-1077.788692
Energy at 298.15K	-1077.797657
HF Energy	-1077.788692
Nuclear repulsion energy	367.231874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	3022	0.00
2	A_g	3116	3014	0.00
3	A_g	3084	2983	0.00
4	A_g	3047	2948	0.00
5	A_g	1495	1446	0.00
6	A_g	1494	1445	0.00
7	A_g	1418	1372	0.00
8	A_g	1393	1347	0.00
9	A_g	1271	1230	0.00
10	A_g	1177	1139	0.00
11	A_g	1134	1097	0.00
12	A_g	1029	995	0.00
13	A_g	843	816	0.00
14	A_g	682	660	0.00
15	A_g	476	460	0.00
16	A_g	338	327	0.00
17	A_g	276	267	0.00
18	A_g	231	223	0.00
19	A_u	3124	3023	16.80
20	A_u	3119	3018	26.23
21	A_u	3096	2996	4.19
22	A_u	3046	2947	17.67
23	A_u	1496	1447	16.74
24	A_u	1490	1442	9.64
25	A_u	1418	1372	20.08
26	A_u	1326	1283	2.97
27	A_u	1216	1177	37.51
28	A_u	1092	1057	11.62
29	A_u	1021	988	21.17
30	A_u	974	943	20.85
31	A_u	627	606	88.79
32	A_u	355	343	3.67
33	A_u	332	321	2.86
34	A_u	241	233	2.63
35	A_u	203	196	3.42
36	A_u	65	63	3.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.959	1.198	-1.564
Cl2	0.959	-1.198	1.564
C3	-1.877	-0.440	0.407
C4	1.877	0.440	-0.407
C5	-0.656	0.393	0.051
C6	0.656	-0.393	-0.051
H7	-2.769	0.182	0.391
H8	2.769	-0.182	-0.391
H9	1.764	0.865	-1.402
H10	-1.764	-0.865	1.402
H11	-2.011	-1.252	-0.308
H12	2.011	1.252	0.308
H13	0.528	-1.212	-0.754
H14	-0.528	1.212	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3823	2.7219	3.1554	1.8297	2.7254	2.8517	4.1449	2.7481	3.7014	2.9475	3.5111	2.9457	2.3575
Cl2	4.3823		3.1554	2.7219	2.7254	1.8297	4.1449	2.8517	3.7014	2.7481	3.5111	2.9475	2.3575	2.9457
C3	2.7219	3.1554		3.9404	1.5202	2.5740	1.0880	4.7212	4.2696	1.0882	1.0898	4.2413	2.7794	2.1613
C4	3.1554	2.7219	3.9404		2.5740	1.5202	4.7212	1.0880	1.0882	4.2696	4.2413	1.0898	2.1613	2.7794
C5	1.8297	2.7254	1.5202	2.5740		1.5318	2.1511	3.5009	2.8615	2.1530	2.1610	2.8136	2.1502	1.0876
C6	2.7254	1.8297	2.5740	1.5202	1.5318		3.5009	2.1511	2.1530	2.8615	2.8136	2.1610	1.0876	2.1502
H7	2.8517	4.1449	1.0880	4.7212	2.1511	3.5009		5.6054	4.9227	1.7686	1.7667	4.8992	3.7586	2.4933
H8	4.1449	2.8517	4.7212	1.0880	3.5009	2.1511	5.6054		1.7686	4.9227	4.8992	1.7667	2.4933	3.7586
H9	2.7481	3.7014	4.2696	1.0882	2.8615	2.1530	4.9227	1.7686		4.8271	4.4642	1.7706	2.5026	3.1655
H10	3.7014	2.7481	1.0882	4.2696	2.1530	2.8615	1.7686	4.9227	4.8271		1.7706	4.4642	3.1655	2.5026
H11	2.9475	3.5111	1.0898	4.2413	2.1610	2.8136	1.7667	4.8992	4.4642	1.7706		4.7777	2.5780	3.0660
H12	3.5111	2.9475	4.2413	1.0898	2.8136	2.1610	4.8992	1.7667	1.7706	4.4642	4.7777		3.0660	2.5780
H13	2.9457	2.3575	2.7794	2.1613	2.1502	1.0876	3.7586	2.4933	2.5026	3.1655	2.5780	3.0660		3.0440
H14	2.3575	2.9457	2.1613	2.7794	1.0876	2.1502	2.4933	3.7586	3.1655	2.5026	3.0660	2.5780	3.0440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.334	Cl1	C5	C6	108.016
Cl1	C5	H14	104.962	Cl2	C6	C4	108.334
Cl2	C6	C5	108.016	Cl2	C6	H13	104.962
C3	C5	C6	114.992	C3	C5	H14	110.851
C4	C6	C5	114.992	C4	C6	H13	110.851
C5	C3	H7	110.020	C5	C3	H10	110.157
C5	C3	H11	110.697	C5	C6	H13	109.165
C6	C4	H8	110.020	C6	C4	H9	110.157
C6	C4	H12	110.697	C6	C5	H14	109.165
H7	C3	H10	108.724	H7	C3	H11	108.429
H8	C4	H9	108.724	H8	C4	H12	108.429
H9	C4	H12	108.763	H10	C3	H11	108.763

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.455
2	Cl	-0.455
3	C	-0.832
4	C	-0.832
5	C	0.446
6	C	0.446
7	H	0.227
8	H	0.227
9	H	0.222
10	H	0.222
11	H	0.183
12	H	0.183
13	H	0.209
14	H	0.209

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.194	-0.401	0.674
y	-0.401	11.293	-2.167
z	0.674	-2.167	12.677

<r²>	294.332
(<r²>)^1/2	17.156

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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