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	hartrees
Energy at 0K	-57.289351
Energy at 298.15K	-57.298262
Nuclear repulsion energy	133.191052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3069	7.69
2	A	3107	3012	41.65
3	A	3101	3006	23.36
4	A	3092	2997	6.85
5	A	3086	2992	35.55
6	A	3064	2970	3.62
7	A	3027	2934	14.52
8	A	3022	2929	35.06
9	A	1516	1470	7.45
10	A	1509	1463	7.67
11	A	1491	1445	3.77
12	A	1486	1440	3.93
13	A	1422	1378	3.33
14	A	1401	1358	0.17
15	A	1338	1297	7.76
16	A	1323	1283	2.75
17	A	1296	1256	12.03
18	A	1240	1202	15.81
19	A	1198	1161	13.59
20	A	1118	1084	1.14
21	A	1092	1058	1.63
22	A	1058	1026	4.53
23	A	1016	985	0.70
24	A	945	917	8.67
25	A	819	794	4.03
26	A	808	783	13.62
27	A	715	693	51.61
28	A	639	619	57.09
29	A	451	438	2.01
30	A	374	362	2.25
31	A	285	277	0.04
32	A	234	227	0.41
33	A	210	204	3.87
34	A	181	175	3.60
35	A	111	108	3.98
36	A	86	83	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.882	-0.514	1.507
H2	1.899	1.394	-0.241
H3	1.464	0.635	1.319
C4	1.432	0.529	0.231
H5	0.001	0.170	-1.358
Cl6	-0.836	1.966	-0.036
C7	-0.004	0.326	-0.275
C8	-0.792	-0.780	0.445
H9	-2.829	-0.174	-0.104
H10	-2.676	-1.875	0.379
H11	-2.103	-1.355	-1.216
C12	-2.183	-1.057	-0.161
H13	-0.179	-1.690	0.392
Cl14	2.478	-0.918	-0.199

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7991	2.6190	2.8409	3.0752	2.9218	2.1570	1.0989	2.5498	2.5187	3.1002	2.1839	1.7663	3.7895
H2	3.7991		1.7883	1.0907	2.5188	2.8013	2.1823	3.5265	4.9829	5.6571	4.9519	4.7619	3.7726	2.3836
H3	2.6190	1.7883		1.0927	3.0846	2.9822	2.1879	2.8022	4.5939	4.9317	4.8065	4.2835	2.9938	2.3959
C4	2.8409	1.0907	1.0927		2.1678	2.6979	1.5357	2.5891	4.3313	4.7621	4.2589	3.9668	2.7471	1.8362
H5	3.0752	2.5188	3.0846	2.1678		2.3820	1.0941	2.1864	3.1145	3.7906	2.6029	2.7766	2.5605	2.9425
Cl6	2.9218	2.8013	2.9822	2.6979	2.3820		1.8549	2.7881	2.9258	4.2797	3.7454	3.3126	3.7396	4.3957
C7	2.1570	2.1823	2.1879	1.5357	1.0941	1.8549		1.5365	2.8740	3.5231	2.8490	2.5833	2.1307	2.7766
C8	1.0989	3.5265	2.8022	2.5891	2.1864	2.7881	1.5365		2.1945	2.1805	2.1924	1.5421	1.0987	3.3351
H9	2.5498	4.9829	4.5939	4.3313	3.1145	2.9258	2.8740	2.1945		1.7744	1.7761	1.0956	3.0925	5.3590
H10	2.5187	5.6571	4.9317	4.7621	3.7906	4.2797	3.5231	2.1805	1.7744		1.7724	1.0970	2.5038	5.2736
H11	3.1002	4.9519	4.8065	4.2589	2.6029	3.7454	2.8490	2.1924	1.7761	1.7724		1.0985	2.5297	4.7126
C12	2.1839	4.7619	4.2835	3.9668	2.7766	3.3126	2.5833	1.5421	1.0956	1.0970	1.0985		2.1725	4.6625
H13	1.7663	3.7726	2.9938	2.7471	2.5605	3.7396	2.1307	1.0987	3.0925	2.5038	2.5297	2.1725		2.8293
Cl14	3.7895	2.3836	2.3959	1.8362	2.9425	4.3957	2.7766	3.3351	5.3590	5.2736	4.7126	4.6625	2.8293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.726	H1	C8	C12	110.448
H1	C8	H13	106.976	H2	C4	H3	109.977
H2	C4	C7	111.256	H2	C4	Cl14	106.235
H3	C4	C7	111.585	H3	C4	Cl14	107.021
C4	C7	H5	109.905	C4	C7	Cl6	105.055
C4	C7	C8	114.868	H5	C7	Cl6	104.794
H5	C7	C8	111.325	Cl6	C7	C8	110.241
C7	C4	Cl14	110.545	C7	C8	C12	114.098
C7	C8	H13	106.728	C8	C12	H9	111.484
C8	C12	H10	110.284	C8	C12	H11	111.138
H9	C12	H10	108.044	H9	C12	H11	108.091
H10	C12	H11	107.657	C12	C8	H13	109.566

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

using model chemistry: B3LYP/CEP-121G*

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	0.166
2	H	0.231
3	H	0.209
4	C	-0.338
5	H	0.209
6	Cl	-0.141
7	C	-0.112
8	C	-0.259
9	H	0.176
10	H	0.177
11	H	0.160
12	C	-0.525
13	H	0.174
14	Cl	-0.127

	x	y	z	Total
	-0.493	-0.501	0.278	0.756
CHELPG
AIM
ESP

	x	y	z
x	11.745	-1.448	-0.201
y	-1.448	11.643	0.280
z	-0.201	0.280	8.141

<r²>	198.034
(<r²>)^1/2	14.072

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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