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	hartrees
Energy at 0K	-1077.117495
Energy at 298.15K	-1077.126584
HF Energy	-1076.857159
Nuclear repulsion energy	368.002958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3031	0.00
2	A_g	3183	3021	0.00
3	A_g	3141	2981	0.00
4	A_g	3103	2945	0.00
5	A_g	1543	1465	0.00
6	A_g	1541	1463	0.00
7	A_g	1462	1387	0.00
8	A_g	1428	1355	0.00
9	A_g	1324	1257	0.00
10	A_g	1209	1148	0.00
11	A_g	1165	1105	0.00
12	A_g	1061	1007	0.00
13	A_g	870	826	0.00
14	A_g	718	682	0.00
15	A_g	485	460	0.00
16	A_g	352	334	0.00
17	A_g	289	274	0.00
18	A_g	239	227	0.00
19	A_u	3194	3032	16.13
20	A_u	3185	3023	31.02
21	A_u	3153	2993	7.68
22	A_u	3102	2944	17.10
23	A_u	1545	1466	17.82
24	A_u	1538	1460	7.86
25	A_u	1461	1387	17.58
26	A_u	1357	1288	5.46
27	A_u	1267	1202	43.43
28	A_u	1121	1064	12.10
29	A_u	1048	995	25.17
30	A_u	999	949	15.70
31	A_u	667	634	81.76
32	A_u	366	348	3.29
33	A_u	340	323	2.80
34	A_u	255	242	3.33
35	A_u	208	197	3.05
36	A_u	69	66	3.26

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.998	1.166	-1.559
Cl2	0.998	-1.166	1.559
C3	-1.903	-0.437	0.405
C4	1.903	0.437	-0.405
C5	-0.667	0.397	0.029
C6	0.667	-0.397	-0.029
H7	-2.797	0.190	0.410
H8	2.797	-0.190	-0.410
H9	1.779	0.879	-1.392
H10	-1.779	-0.879	1.392
H11	-2.049	-1.237	-0.325
H12	2.049	1.237	0.325
H13	0.546	-1.209	-0.750
H14	-0.546	1.209	0.750

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3756	2.6916	3.2064	1.7956	2.7484	2.8400	4.1903	2.7965	3.6739	2.8993	3.5829	2.9459	2.3530
Cl2	4.3756		3.2064	2.6916	2.7484	1.7956	4.1903	2.8400	3.6739	2.7965	3.5829	2.8993	2.3530	2.9459
C3	2.6916	3.2064		3.9882	1.5377	2.6064	1.0914	4.7763	4.3027	1.0885	1.0929	4.2929	2.8155	2.1605
C4	3.2064	2.6916	3.9882		2.6064	1.5377	4.7763	1.0914	1.0885	4.3027	4.2929	1.0929	2.1605	2.8155
C5	1.7956	2.7484	1.5377	2.6064		1.5523	2.1737	3.5399	2.8688	2.1724	2.1693	2.8581	2.1571	1.0924
C6	2.7484	1.7956	2.6064	1.5377	1.5523		3.5399	2.1737	2.1724	2.8688	2.8581	2.1693	1.0924	2.1571
H7	2.8400	4.1903	1.0914	4.7763	2.1737	3.5399		5.6658	4.9653	1.7725	1.7710	4.9583	3.8045	2.4937
H8	4.1903	2.8400	4.7763	1.0914	3.5399	2.1737	5.6658		1.7725	4.9653	4.9583	1.7710	2.4937	3.8045
H9	2.7965	3.6739	4.3027	1.0885	2.8688	2.1724	4.9653	1.7725		4.8466	4.5019	1.7741	2.5076	3.1778
H10	3.6739	2.7965	1.0885	4.3027	2.1724	2.8688	1.7725	4.9653	4.8466		1.7741	4.5019	3.1778	2.5076
H11	2.8993	3.5829	1.0929	4.2929	2.1693	2.8581	1.7710	4.9583	4.5019	1.7741		4.8312	2.6297	3.0654
H12	3.5829	2.8993	4.2929	1.0929	2.8581	2.1693	4.9583	1.7710	1.7741	4.5019	4.8312		3.0654	2.6297
H13	2.9459	2.3530	2.8155	2.1605	2.1571	1.0924	3.8045	2.4937	2.5076	3.1778	2.6297	3.0654		3.0469
H14	2.3530	2.9459	2.1605	2.8155	1.0924	2.1571	2.4937	3.8045	3.1778	2.5076	3.0654	2.6297	3.0469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.452	Cl1	C5	C6	110.144
Cl1	C5	H14	106.573	Cl2	C6	C4	107.452
Cl2	C6	C5	110.144	Cl2	C6	H13	106.573
C3	C5	C6	115.024	C3	C5	H14	109.293
C4	C6	C5	115.024	C4	C6	H13	109.293
C5	C3	H7	110.390	C5	C3	H10	110.459
C5	C3	H11	109.954	C5	C6	H13	108.036
C6	C4	H8	110.390	C6	C4	H9	110.459
C6	C4	H12	109.954	C6	C5	H14	108.036
H7	C3	H10	108.805	H7	C3	H11	108.349
H8	C4	H9	108.805	H8	C4	H12	108.349
H9	C4	H12	108.834	H10	C3	H11	108.834

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

using model chemistry: B2PLYP/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	-0.095
2	Cl	-0.095
3	C	-0.460
4	C	-0.460
5	C	-0.210
6	C	-0.210
7	H	0.182
8	H	0.182
9	H	0.195
10	H	0.195
11	H	0.174
12	H	0.174
13	H	0.214
14	H	0.214

	x	y	z
x	8.913	-0.463	0.678
y	-0.463	8.358	-2.117
z	0.678	-2.117	10.137

<r²>	292.668
(<r²>)^1/2	17.108

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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