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	hartrees
Energy at 0K	-1077.035848
Energy at 298.15K	-1077.044732
Nuclear repulsion energy	357.011469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3068	2.02
2	A	3071	3039	14.39
3	A	3059	3027	23.94
4	A	3031	3000	12.29
5	A	3024	2993	1.11
6	A	3011	2980	0.97
7	A	2982	2951	22.46
8	A	2972	2941	8.17
9	A	1457	1442	6.23
10	A	1448	1433	6.07
11	A	1426	1412	3.63
12	A	1419	1405	3.68
13	A	1362	1348	2.99
14	A	1346	1332	0.34
15	A	1286	1272	4.74
16	A	1273	1260	3.13
17	A	1240	1227	8.18
18	A	1197	1184	6.82
19	A	1154	1142	15.42
20	A	1099	1088	1.63
21	A	1057	1046	1.36
22	A	1034	1023	2.78
23	A	1017	1006	1.40
24	A	919	909	9.81
25	A	810	802	5.83
26	A	789	781	10.72
27	A	719	712	52.78
28	A	646	639	36.80
29	A	448	443	1.73
30	A	373	369	1.60
31	A	286	283	0.07
32	A	236	234	0.44
33	A	209	207	2.65
34	A	184	182	3.89
35	A	111	109	3.35
36	A	93	92	1.25

Atom	x (Å)	y (Å)	z (Å)
H1	0.799	0.975	1.514
H2	-1.180	-1.760	-0.193
H3	-0.985	-0.893	1.367
C4	-1.019	-0.780	0.274
H5	0.177	0.020	-1.344
Cl6	1.571	-1.369	-0.032
C7	0.254	-0.122	-0.254
C8	0.631	1.183	0.442
H9	2.747	1.264	-0.095
H10	2.044	2.837	0.357
H11	1.676	2.124	-1.231
C12	1.844	1.890	-0.166
H13	-0.256	1.839	0.381
Cl14	-2.471	0.226	-0.117

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7826	2.5864	2.8141	3.0769	2.9122	2.1505	1.1048	2.5439	2.5215	3.1023	2.1804	1.7732	3.7296
H2	3.7826		1.7956	1.0975	2.5166	2.7837	2.1784	3.5140	4.9574	5.6421	4.9314	4.7400	3.7592	2.3697
H3	2.5864	1.7956		1.0997	3.0874	2.9527	2.1814	2.7888	4.5517	4.9098	4.7884	4.2541	2.9939	2.3795
C4	2.8141	1.0975	1.0997		2.1647	2.6737	1.5272	2.5700	4.3005	4.7403	4.2374	3.9391	2.7291	1.8091
H5	3.0769	2.5166	3.0874	2.1647		2.3652	1.1017	2.1797	3.1164	3.7842	2.5860	2.7684	2.5438	2.9255
Cl6	2.9122	2.7837	2.9527	2.6737	2.3652		1.8276	2.7612	2.8842	4.2509	3.6947	3.2731	3.7149	4.3462
C7	2.1505	2.1784	2.1814	1.5272	1.1017	1.8276		1.5265	2.8564	3.5118	2.8315	2.5654	2.1228	2.7505
C8	1.1048	3.5140	2.7888	2.5700	2.1797	2.7612	1.5265		2.1847	2.1768	2.1851	1.5299	1.1051	3.2942
H9	2.5439	4.9574	4.5517	4.3005	3.1164	2.8842	2.8564	2.1847		1.7823	1.7825	1.1011	3.0951	5.3201
H10	2.5215	5.6421	4.9098	4.7403	3.7842	4.2509	3.5118	2.1768	1.7823		1.7795	1.1010	2.5079	5.2370
H11	3.1023	4.9314	4.7884	4.2374	2.5860	3.6947	2.8315	2.1851	1.7825	1.7795		1.1030	2.5321	4.6942
C12	2.1804	4.7400	4.2541	3.9391	2.7684	3.2731	2.5654	1.5299	1.1011	1.1010	1.1030		2.1714	4.6249
H13	1.7732	3.7592	2.9939	2.7291	2.5438	3.7149	2.1228	1.1051	3.0951	2.5079	2.5321	2.1714		2.7840
Cl14	3.7296	2.3697	2.3795	1.8091	2.9255	4.3462	2.7505	3.2942	5.3201	5.2370	4.6942	4.6249	2.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.570	H1	C8	C12	110.669
H1	C8	H13	106.725	H2	C4	H3	109.616
H2	C4	C7	111.132	H2	C4	Cl14	106.650
H3	C4	C7	111.240	H3	C4	Cl14	107.248
C4	C7	H5	109.797	C4	C7	Cl6	105.335
C4	C7	C8	114.622	H5	C7	Cl6	104.972
H5	C7	C8	111.036	Cl6	C7	C8	110.499
C7	C4	Cl14	110.778	C7	C8	C12	114.149
C7	C8	H13	106.445	C8	C12	H9	111.232
C8	C12	H10	110.607	C8	C12	H11	111.146
H9	C12	H10	108.074	H9	C12	H11	107.951
H10	C12	H11	107.688	C12	C8	H13	109.943

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.127
2	H	0.176
3	H	0.169
4	C	-0.217
5	H	0.151
6	Cl	-0.177
7	C	-0.010
8	C	-0.199
9	H	0.152
10	H	0.133
11	H	0.132
12	C	-0.424
13	H	0.148
14	Cl	-0.162

	x	y	z	Total
	0.319	0.638	0.243	0.753
CHELPG
AIM
ESP

	x	y	z
x	12.438	-0.843	0.144
y	-0.843	10.547	-0.102
z	0.144	-0.102	8.101

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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