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	hartrees
Energy at 0K	-1075.235909
Energy at 298.15K	-1075.245305
Nuclear repulsion energy	369.465249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	2974	0.00
2	A_g	3258	2966	0.00
3	A_g	3242	2951	0.00
4	A_g	3183	2898	0.00
5	A_g	1615	1471	0.00
6	A_g	1612	1467	0.00
7	A_g	1548	1410	0.00
8	A_g	1521	1385	0.00
9	A_g	1396	1271	0.00
10	A_g	1282	1167	0.00
11	A_g	1219	1110	0.00
12	A_g	1119	1019	0.00
13	A_g	915	833	0.00
14	A_g	754	686	0.00
15	A_g	507	461	0.00
16	A_g	370	337	0.00
17	A_g	303	276	0.00
18	A_g	248	226	0.00
19	A_u	3274	2980	34.49
20	A_u	3266	2973	21.40
21	A_u	3244	2953	24.09
22	A_u	3183	2897	26.16
23	A_u	1616	1471	17.75
24	A_u	1608	1464	5.29
25	A_u	1546	1408	11.02
26	A_u	1438	1309	4.60
27	A_u	1334	1214	51.53
28	A_u	1180	1074	16.87
29	A_u	1103	1004	18.45
30	A_u	1042	949	20.60
31	A_u	696	634	118.00
32	A_u	387	352	4.40
33	A_u	358	326	3.05
34	A_u	264	241	2.94
35	A_u	217	198	3.28
36	A_u	68	62	3.60

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.966	1.190	-1.546
Cl2	0.966	-1.190	1.546
C3	-1.875	-0.439	0.407
C4	1.875	0.439	-0.407
C5	-0.654	0.391	0.055
C6	0.654	-0.391	-0.055
H7	-2.760	0.181	0.383
H8	2.760	-0.181	-0.383
H9	1.771	0.858	-1.397
H10	-1.771	-0.858	1.397
H11	-2.007	-1.247	-0.302
H12	2.007	1.247	0.302
H13	0.530	-1.205	-0.751
H14	-0.530	1.205	0.751

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3546	2.7009	3.1523	1.8163	2.7111	2.8211	4.1370	2.7616	3.6746	2.9277	3.5011	2.9333	2.3384
Cl2	4.3546		3.1523	2.7009	2.7111	1.8163	4.1370	2.8211	3.6746	2.7616	3.5011	2.9277	2.3384	2.9333
C3	2.7009	3.1523		3.9372	1.5181	2.5719	1.0805	4.7091	4.2700	1.0800	1.0827	4.2340	2.7766	2.1523
C4	3.1523	2.7009	3.9372		2.5719	1.5181	4.7091	1.0805	1.0800	4.2700	4.2340	1.0827	2.1523	2.7766
C5	1.8163	2.7111	1.5181	2.5719		1.5284	2.1413	3.4893	2.8649	2.1467	2.1542	2.8062	2.1441	1.0780
C6	2.7111	1.8163	2.5719	1.5181	1.5284		3.4893	2.1413	2.1467	2.8649	2.8062	2.1542	1.0780	2.1441
H7	2.8211	4.1370	1.0805	4.7091	2.1413	3.4893		5.5843	4.9150	1.7559	1.7543	4.8850	3.7453	2.4812
H8	4.1370	2.8211	4.7091	1.0805	3.4893	2.1413	5.5843		1.7559	4.9150	4.8850	1.7543	2.4812	3.7453
H9	2.7616	3.6746	4.2700	1.0800	2.8649	2.1467	4.9150	1.7559		4.8266	4.4613	1.7586	2.4925	3.1665
H10	3.6746	2.7616	1.0800	4.2700	2.1467	2.8649	1.7559	4.9150	4.8266		1.7586	4.4613	3.1665	2.4925
H11	2.9277	3.5011	1.0827	4.2340	2.1542	2.8062	1.7543	4.8850	4.4613	1.7586		4.7640	2.5761	3.0500
H12	3.5011	2.9277	4.2340	1.0827	2.8062	2.1542	4.8850	1.7543	1.7586	4.4613	4.7640		3.0500	2.5761
H13	2.9333	2.3384	2.7766	2.1523	2.1441	1.0780	3.7453	2.4812	2.4925	3.1665	2.5761	3.0500		3.0302
H14	2.3384	2.9333	2.1523	2.7766	1.0780	2.1441	2.4812	3.7453	3.1665	2.4925	3.0500	2.5761	3.0302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.863	Cl1	C5	C6	107.995
Cl1	C5	H14	104.902	Cl2	C6	C4	107.863
Cl2	C6	C5	107.995	Cl2	C6	H13	104.902
C3	C5	C6	115.174	C3	C5	H14	110.867
C4	C6	C5	115.174	C4	C6	H13	110.867
C5	C3	H7	109.836	C5	C3	H10	110.298
C5	C3	H11	110.739	C5	C6	H13	109.482
C6	C4	H8	109.836	C6	C4	H9	110.298
C6	C4	H12	110.739	C6	C5	H14	109.482
H7	C3	H10	108.725	H7	C3	H11	108.376
H8	C4	H9	108.725	H8	C4	H12	108.376
H9	C4	H12	108.814	H10	C3	H11	108.814

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

using model chemistry: HF/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	-0.471
2	Cl	-0.471
3	C	-1.038
4	C	-1.038
5	C	0.282
6	C	0.282
7	H	0.321
8	H	0.321
9	H	0.318
10	H	0.318
11	H	0.279
12	H	0.279
13	H	0.308
14	H	0.308

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	11.116	-0.358	0.612
y	-0.358	10.403	-1.947
z	0.612	-1.947	11.751

<r²>	291.290
(<r²>)^1/2	17.067

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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