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	hartrees
Energy at 0K	-1075.103370
Energy at 298.15K	-1075.112756
HF Energy	-1075.103370
Nuclear repulsion energy	369.020293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3319	2982	0.00
2	A_g	3311	2975	0.00
3	A_g	3297	2962	0.00
4	A_g	3232	2904	0.00
5	A_g	1642	1475	0.00
6	A_g	1637	1471	0.00
7	A_g	1574	1414	0.00
8	A_g	1538	1382	0.00
9	A_g	1420	1276	0.00
10	A_g	1294	1162	0.00
11	A_g	1231	1106	0.00
12	A_g	1133	1018	0.00
13	A_g	925	831	0.00
14	A_g	764	687	0.00
15	A_g	510	458	0.00
16	A_g	375	337	0.00
17	A_g	307	276	0.00
18	A_g	249	223	0.00
19	A_u	3325	2988	41.52
20	A_u	3318	2982	20.82
21	A_u	3298	2963	21.05
22	A_u	3231	2903	28.59
23	A_u	1643	1476	16.30
24	A_u	1633	1468	4.90
25	A_u	1573	1413	9.65
26	A_u	1452	1305	6.77
27	A_u	1360	1222	57.77
28	A_u	1194	1073	17.85
29	A_u	1116	1003	18.53
30	A_u	1052	945	18.89
31	A_u	707	636	125.60
32	A_u	392	352	4.50
33	A_u	361	324	3.16
34	A_u	268	241	3.46
35	A_u	219	197	2.95
36	A_u	69	62	4.01

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.966	1.192	-1.547
Cl2	0.966	-1.192	1.547
C3	-1.879	-0.440	0.407
C4	1.879	0.440	-0.407
C5	-0.656	0.394	0.054
C6	0.656	-0.394	-0.054
H7	-2.766	0.180	0.384
H8	2.766	-0.180	-0.384
H9	1.777	0.857	-1.400
H10	-1.777	-0.857	1.400
H11	-2.010	-1.251	-0.301
H12	2.010	1.251	0.301
H13	0.530	-1.205	-0.754
H14	-0.530	1.205	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3569	2.7046	3.1558	1.8150	2.7151	2.8268	4.1428	2.7672	3.6794	2.9341	3.5031	2.9347	2.3415
Cl2	4.3569		3.1558	2.7046	2.7151	1.8150	4.1428	2.8268	3.6794	2.7672	3.5031	2.9341	2.3415	2.9347
C3	2.7046	3.1558		3.9453	1.5224	2.5768	1.0822	4.7195	4.2799	1.0816	1.0840	4.2422	2.7817	2.1561
C4	3.1558	2.7046	3.9453		2.5768	1.5224	4.7195	1.0822	1.0816	4.2799	4.2422	1.0840	2.1561	2.7817
C5	1.8150	2.7151	1.5224	2.5768		1.5329	2.1470	3.4968	2.8714	2.1528	2.1595	2.8107	2.1479	1.0794
C6	2.7151	1.8150	2.5768	1.5224	1.5329		3.4968	2.1470	2.1528	2.8714	2.8107	2.1595	1.0794	2.1479
H7	2.8268	4.1428	1.0822	4.7195	2.1470	3.4968		5.5968	4.9275	1.7569	1.7567	4.8954	3.7518	2.4880
H8	4.1428	2.8268	4.7195	1.0822	3.4968	2.1470	5.5968		1.7569	4.9275	4.8954	1.7567	2.4880	3.7518
H9	2.7672	3.6794	4.2799	1.0816	2.8714	2.1528	4.9275	1.7569		4.8383	4.4713	1.7610	2.4952	3.1752
H10	3.6794	2.7672	1.0816	4.2799	2.1528	2.8714	1.7569	4.9275	4.8383		1.7610	4.4713	3.1752	2.4952
H11	2.9341	3.5031	1.0840	4.2422	2.1595	2.8107	1.7567	4.8954	4.4713	1.7610		4.7726	2.5804	3.0552
H12	3.5031	2.9341	4.2422	1.0840	2.8107	2.1595	4.8954	1.7567	1.7610	4.4713	4.7726		3.0552	2.5804
H13	2.9347	2.3415	2.7817	2.1561	2.1479	1.0794	3.7518	2.4880	2.4952	3.1752	2.5804	3.0552		3.0344
H14	2.3415	2.9347	2.1561	2.7817	1.0794	2.1479	2.4880	3.7518	3.1752	2.4952	3.0552	2.5804	3.0344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.947	Cl1	C5	C6	108.089
Cl1	C5	H14	105.134	Cl2	C6	C4	107.947
Cl2	C6	C5	108.089	Cl2	C6	H13	105.134
C3	C5	C6	114.997	C3	C5	H14	110.774
C4	C6	C5	114.997	C4	C6	H13	110.774
C5	C3	H7	109.878	C5	C3	H10	110.380
C5	C3	H11	110.773	C5	C6	H13	109.390
C6	C4	H8	109.878	C6	C4	H9	110.380
C6	C4	H12	110.773	C6	C5	H14	109.390
H7	C3	H10	108.566	H7	C3	H11	108.376
H8	C4	H9	108.566	H8	C4	H12	108.376
H9	C4	H12	108.810	H10	C3	H11	108.810

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

using model chemistry: HF/6-31G*

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	-0.103
2	Cl	-0.103
3	C	-0.479
4	C	-0.479
5	C	-0.235
6	C	-0.235
7	H	0.195
8	H	0.195
9	H	0.206
10	H	0.206
11	H	0.183
12	H	0.183
13	H	0.234
14	H	0.234

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

	x	y	z
x	8.440	-0.452	0.679
y	-0.452	8.102	-2.040
z	0.679	-2.040	9.898

<r²>	291.965
(<r²>)^1/2	17.087

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

using model chemistry: HF/6-31G*

States and conformations

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