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	hartrees
Energy at 0K	-57.154234
Energy at 298.15K	-57.163201
Nuclear repulsion energy	133.942285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3069	9.97
2	A	3173	3037	32.55
3	A	3160	3025	47.17
4	A	3146	3011	13.07
5	A	3132	2998	2.86
6	A	3129	2995	7.37
7	A	3087	2955	16.99
8	A	3079	2947	28.04
9	A	1500	1436	9.96
10	A	1490	1426	9.58
11	A	1473	1410	3.91
12	A	1467	1404	5.52
13	A	1415	1355	2.45
14	A	1393	1333	2.94
15	A	1329	1272	8.60
16	A	1321	1265	2.57
17	A	1283	1228	5.66
18	A	1227	1174	11.86
19	A	1192	1141	12.11
20	A	1133	1084	1.10
21	A	1088	1042	2.02
22	A	1063	1018	2.10
23	A	1054	1008	1.46
24	A	938	897	13.68
25	A	838	803	7.78
26	A	803	769	9.85
27	A	754	722	60.82
28	A	672	643	24.52
29	A	448	429	1.88
30	A	372	356	1.19
31	A	290	278	0.04
32	A	235	225	0.74
33	A	212	203	1.89
34	A	190	182	4.37
35	A	121	116	3.54
36	A	92	88	1.41

Atom	x (Å)	y (Å)	z (Å)
H1	0.801	0.971	1.518
H2	-1.185	-1.764	-0.194
H3	-0.984	-0.897	1.365
C4	-1.024	-0.785	0.273
H5	0.176	0.024	-1.346
Cl6	1.574	-1.367	-0.031
C7	0.256	-0.124	-0.260
C8	0.629	1.183	0.450
H9	2.748	1.256	-0.104
H10	2.056	2.833	0.356
H11	1.672	2.122	-1.231
C12	1.849	1.887	-0.169
H13	-0.252	1.844	0.387
Cl14	-2.473	0.228	-0.117

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7887	2.5888	2.8220	3.0808	2.9093	2.1586	1.1024	2.5506	2.5284	3.1053	2.1869	1.7748	3.7349
H2	3.7887		1.7945	1.0965	2.5252	2.7923	2.1835	3.5200	4.9593	5.6509	4.9330	4.7467	3.7714	2.3730
H3	2.5888	1.7945		1.0982	3.0894	2.9519	2.1852	2.7874	4.5524	4.9169	4.7865	4.2580	3.0014	2.3834
C4	2.8220	1.0965	1.0982		2.1717	2.6798	1.5356	2.5763	4.3053	4.7518	4.2401	3.9479	2.7422	1.8106
H5	3.0808	2.5252	3.0894	2.1717		2.3700	1.0990	2.1851	3.1104	3.7838	2.5789	2.7665	2.5492	2.9278
Cl6	2.9093	2.7923	2.9519	2.6798	2.3700		1.8259	2.7615	2.8740	4.2444	3.6904	3.2680	3.7171	4.3511
C7	2.1586	2.1835	2.1852	1.5356	1.0990	1.8259		1.5340	2.8533	3.5162	2.8273	2.5673	2.1331	2.7554
C8	1.1024	3.5200	2.7874	2.5763	2.1851	2.7615	1.5340		2.1914	2.1830	2.1897	1.5379	1.1031	3.2958
H9	2.5506	4.9593	4.5524	4.3053	3.1104	2.8740	2.8533	2.1914		1.7824	1.7833	1.1009	3.0964	5.3220
H10	2.5284	5.6509	4.9169	4.7518	3.7838	4.2444	3.5162	2.1830	1.7824		1.7807	1.1009	2.5110	5.2467
H11	3.1053	4.9330	4.7865	4.2401	2.5789	3.6904	2.8273	2.1897	1.7833	1.7807		1.1026	2.5289	4.6917
C12	2.1869	4.7467	4.2580	3.9479	2.7665	3.2680	2.5673	1.5379	1.1009	1.1009	1.1026		2.1731	4.6301
H13	1.7748	3.7714	3.0014	2.7422	2.5492	3.7171	2.1331	1.1031	3.0964	2.5110	2.5289	2.1731		2.7934
Cl14	3.7349	2.3730	2.3834	1.8106	2.9278	4.3511	2.7554	3.2958	5.3220	5.2467	4.6917	4.6301	2.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.815	H1	C8	C12	110.763
H1	C8	H13	107.155	H2	C4	H3	109.695
H2	C4	C7	111.007	H2	C4	Cl14	106.843
H3	C4	C7	111.045	H3	C4	Cl14	107.506
C4	C7	H5	109.931	C4	C7	Cl6	105.401
C4	C7	C8	114.132	H5	C7	Cl6	105.539
H5	C7	C8	111.101	Cl6	C7	C8	110.243
C7	C4	Cl14	110.597	C7	C8	C12	113.384
C7	C8	H13	106.829	C8	C12	H9	111.209
C8	C12	H10	110.544	C8	C12	H11	110.977
H9	C12	H10	108.097	H9	C12	H11	108.057
H10	C12	H11	107.829	C12	C8	H13	109.638

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: B1B95/CEP-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	H	0.155
2	H	0.234
3	H	0.196
4	C	-0.293
5	H	0.225
6	Cl	-0.151
7	C	-0.227
8	C	-0.183
9	H	0.147
10	H	0.178
11	H	0.134
12	C	-0.418
13	H	0.142
14	Cl	-0.138

	x	y	z	Total
	0.329	0.669	0.259	0.789
CHELPG
AIM
ESP

	x	y	z
x	11.494	-1.272	0.234
y	-1.272	9.499	-0.344
z	0.234	-0.344	6.803

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)