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	hartrees
Energy at 0K	-1077.117023
Energy at 298.15K	-1077.125915
Nuclear repulsion energy	356.247105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3071	2.90
2	A	3058	3030	17.46
3	A	3047	3019	31.61
4	A	3032	3005	12.25
5	A	3024	2996	1.15
6	A	3003	2976	2.17
7	A	2976	2949	25.71
8	A	2966	2939	8.70
9	A	1459	1445	8.90
10	A	1450	1437	9.11
11	A	1429	1416	4.41
12	A	1422	1410	6.20
13	A	1366	1354	4.87
14	A	1351	1339	0.40
15	A	1292	1281	4.56
16	A	1280	1269	3.10
17	A	1255	1244	8.80
18	A	1206	1195	8.91
19	A	1167	1156	13.08
20	A	1100	1090	1.47
21	A	1065	1056	1.79
22	A	1037	1027	3.96
23	A	1016	1006	1.01
24	A	924	916	11.89
25	A	808	801	4.21
26	A	790	783	14.23
27	A	707	701	51.74
28	A	634	628	49.19
29	A	449	445	1.93
30	A	373	369	1.94
31	A	285	282	0.10
32	A	235	233	0.32
33	A	210	208	2.59
34	A	183	181	3.81
35	A	111	110	3.56
36	A	91	90	1.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.816	0.970	1.516
H2	-1.173	-1.759	-0.188
H3	-0.984	-0.887	1.371
C4	-1.014	-0.781	0.279
H5	0.177	0.023	-1.337
Cl6	1.582	-1.371	-0.035
C7	0.253	-0.118	-0.249
C8	0.634	1.183	0.449
H9	2.742	1.284	-0.120
H10	2.036	2.844	0.360
H11	1.647	2.148	-1.228
C12	1.834	1.902	-0.171
H13	-0.255	1.836	0.403
Cl14	-2.479	0.219	-0.119

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7821	2.5898	2.8184	3.0732	2.9105	2.1480	1.1035	2.5463	2.5171	3.0998	2.1792	1.7708	3.7547
H2	3.7821		1.7960	1.0954	2.5135	2.7870	2.1752	3.5108	4.9584	5.6375	4.9294	4.7375	3.7566	2.3712
H3	2.5898	1.7960		1.0976	3.0836	2.9656	2.1784	2.7844	4.5621	4.9048	4.7840	4.2535	2.9801	2.3837
C4	2.8184	1.0954	1.0976		2.1625	2.6813	1.5247	2.5694	4.3042	4.7377	4.2345	3.9382	2.7271	1.8180
H5	3.0732	2.5135	3.0836	2.1625		2.3689	1.0998	2.1781	3.1058	3.7807	2.5864	2.7635	2.5498	2.9292
Cl6	2.9105	2.7870	2.9656	2.6813	2.3689		1.8391	2.7670	2.8978	4.2575	3.7162	3.2854	3.7216	4.3629
C7	2.1480	2.1752	2.1784	1.5247	1.0998	1.8391		1.5244	2.8586	3.5099	2.8347	2.5659	2.1213	2.7567
C8	1.1035	3.5108	2.7844	2.5694	2.1781	2.7670	1.5244		2.1853	2.1750	2.1838	1.5296	1.1038	3.3085
H9	2.5463	4.9584	4.5621	4.3042	3.1058	2.8978	2.8586	2.1853		1.7788	1.7810	1.0997	3.0917	5.3286
H10	2.5171	5.6375	4.9048	4.7377	3.7807	4.2575	3.5099	2.1750	1.7788		1.7771	1.0998	2.5030	5.2447
H11	3.0998	4.9294	4.7840	4.2345	2.5864	3.7162	2.8347	2.1838	1.7810	1.7771		1.1017	2.5251	4.6884
C12	2.1792	4.7375	4.2535	3.9382	2.7635	3.2854	2.5659	1.5296	1.0997	1.0998	1.1017		2.1670	4.6303
H13	1.7708	3.7566	2.9801	2.7271	2.5498	3.7216	2.1213	1.1038	3.0917	2.5030	2.5251	2.1670		2.7991
Cl14	3.7547	2.3712	2.3837	1.8180	2.9292	4.3629	2.7567	3.3085	5.3286	5.2447	4.6884	4.6303	2.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.584	H1	C8	C12	110.673
H1	C8	H13	106.690	H2	C4	H3	109.966
H2	C4	C7	111.183	H2	C4	Cl14	106.301
H3	C4	C7	111.305	H3	C4	Cl14	107.076
C4	C7	H5	109.907	C4	C7	Cl6	105.328
C4	C7	C8	114.846	H5	C7	Cl6	104.604
H5	C7	C8	111.159	Cl6	C7	C8	110.353
C7	C4	Cl14	110.810	C7	C8	C12	114.317
C7	C8	H13	106.531	C8	C12	H9	111.390
C8	C12	H10	110.558	C8	C12	H11	111.142
H9	C12	H10	107.948	H9	C12	H11	108.002
H10	C12	H11	107.652	C12	C8	H13	109.698

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

using model chemistry: PBEPBE/6-311G**

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	0.145
2	H	0.213
3	H	0.197
4	C	-0.289
5	H	0.212
6	Cl	-0.076
7	C	-0.328
8	C	-0.215
9	H	0.143
10	H	0.130
11	H	0.123
12	C	-0.325
13	H	0.158
14	Cl	-0.086

	x	y	z	Total
	0.370	0.757	0.281	0.888
CHELPG
AIM
ESP

	x	y	z
x	12.834	-1.185	0.202
y	-1.185	10.680	-0.185
z	0.202	-0.185	7.766

<r²>	326.854
(<r²>)^1/2	18.079

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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