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	hartrees
Energy at 0K	-1075.203501
Energy at 298.15K	-1075.212881
HF Energy	-1075.203501
Nuclear repulsion energy	368.641473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	2980	0.00
2	A_g	3274	2975	0.00
3	A_g	3258	2960	0.00
4	A_g	3193	2902	0.00
5	A_g	1618	1470	0.00
6	A_g	1614	1467	0.00
7	A_g	1552	1410	0.00
8	A_g	1524	1385	0.00
9	A_g	1401	1273	0.00
10	A_g	1284	1167	0.00
11	A_g	1220	1109	0.00
12	A_g	1120	1018	0.00
13	A_g	917	833	0.00
14	A_g	756	687	0.00
15	A_g	507	461	0.00
16	A_g	370	337	0.00
17	A_g	302	274	0.00
18	A_g	245	223	0.00
19	A_u	3291	2990	33.18
20	A_u	3279	2979	21.81
21	A_u	3258	2960	27.08
22	A_u	3193	2901	27.24
23	A_u	1618	1470	17.61
24	A_u	1611	1464	6.20
25	A_u	1549	1408	9.68
26	A_u	1438	1306	4.74
27	A_u	1340	1218	56.81
28	A_u	1182	1074	16.86
29	A_u	1106	1005	17.97
30	A_u	1043	948	21.22
31	A_u	698	634	125.99
32	A_u	387	351	4.43
33	A_u	357	325	3.71
34	A_u	264	240	3.22
35	A_u	216	197	3.39
36	A_u	67	61	4.05

Atom	x (Å)	y (Å)	z (Å)
Cl1	-1.011	1.164	-1.554
Cl2	1.011	-1.164	1.554
C3	-1.903	-0.436	0.404
C4	1.903	0.436	-0.404
C5	-0.667	0.393	0.031
C6	0.667	-0.393	-0.031
H7	-2.786	0.190	0.408
H8	2.786	-0.190	-0.408
H9	1.784	0.874	-1.381
H10	-1.784	-0.874	1.381
H11	-2.052	-1.229	-0.319
H12	2.052	1.229	0.319
H13	0.553	-1.198	-0.741
H14	-0.553	1.198	0.741

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3775	2.6804	3.2158	1.7954	2.7493	2.8194	4.1903	2.8150	3.6555	2.8869	3.5905	2.9472	2.3403
Cl2	4.3775		3.2158	2.6804	2.7493	1.7954	4.1903	2.8194	3.6555	2.8150	3.5905	2.8869	2.3403	2.9472
C3	2.6804	3.2158		3.9861	1.5336	2.6064	1.0821	4.7645	4.2999	1.0776	1.0836	4.2912	2.8143	2.1461
C4	3.2158	2.6804	3.9861		2.6064	1.5336	4.7645	1.0821	1.0776	4.2999	4.2912	1.0836	2.1461	2.8143
C5	1.7954	2.7493	1.5336	2.6064		1.5496	2.1617	3.5290	2.8690	2.1623	2.1612	2.8590	2.1485	1.0799
C6	2.7493	1.7954	2.6064	1.5336	1.5496		3.5290	2.1617	2.1623	2.8690	2.8590	2.1612	1.0799	2.1485
H7	2.8194	4.1903	1.0821	4.7645	2.1617	3.5290		5.6438	4.9549	1.7553	1.7550	4.9488	3.7938	2.4729
H8	4.1903	2.8194	4.7645	1.0821	3.5290	2.1617	5.6438		1.7553	4.9549	4.9488	1.7550	2.4729	3.7938
H9	2.8150	3.6555	4.2999	1.0776	2.8690	2.1623	4.9549	1.7553		4.8386	4.5014	1.7572	2.4940	3.1729
H10	3.6555	2.8150	1.0776	4.2999	2.1623	2.8690	1.7553	4.9549	4.8386		1.7572	4.5014	3.1729	2.4940
H11	2.8869	3.5905	1.0836	4.2912	2.1612	2.8590	1.7550	4.9488	4.5014	1.7572		4.8258	2.6386	3.0436
H12	3.5905	2.8869	4.2912	1.0836	2.8590	2.1612	4.9488	1.7550	1.7572	4.5014	4.8258		3.0436	2.6386
H13	2.9472	2.3403	2.8143	2.1461	2.1485	1.0799	3.7938	2.4729	2.4940	3.1729	2.6386	3.0436		3.0271
H14	2.3403	2.9472	2.1461	2.8143	1.0799	2.1485	2.4729	3.7938	3.1729	2.4940	3.0436	2.6386	3.0271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	106.993	Cl1	C5	C6	110.341
Cl1	C5	H14	106.290	Cl2	C6	C4	106.993
Cl2	C6	C5	110.341	Cl2	C6	H13	106.290
C3	C5	C6	115.416	C3	C5	H14	109.165
C4	C6	C5	115.416	C4	C6	H13	109.165
C5	C3	H7	110.276	C5	C3	H10	110.585
C5	C3	H11	110.145	C5	C6	H13	108.260
C6	C4	H8	110.276	C6	C4	H9	110.585
C6	C4	H12	110.145	C6	C5	H14	108.260
H7	C3	H10	108.731	H7	C3	H11	108.263
H8	C4	H9	108.731	H8	C4	H12	108.263
H9	C4	H12	108.784	H10	C3	H11	108.784

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

using model chemistry: HF/TZVP

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	-0.221
2	Cl	-0.221
3	C	-0.266
4	C	-0.266
5	C	0.053
6	C	0.053
7	H	0.111
8	H	0.111
9	H	0.110
10	H	0.110
11	H	0.089
12	H	0.089
13	H	0.123
14	H	0.123

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.508	-0.397	0.620
y	-0.397	8.995	-2.085
z	0.620	-2.085	10.742

<r²>	292.574
(<r²>)^1/2	17.105

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

using model chemistry: HF/TZVP

States and conformations

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