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	hartrees
Energy at 0K	-1077.573534
Energy at 298.15K	-1077.582592
Nuclear repulsion energy	358.338048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3061	4.36
2	A	3130	3013	24.49
3	A	3118	3002	44.75
4	A	3113	2997	7.95
5	A	3106	2990	1.01
6	A	3082	2967	2.52
7	A	3046	2933	34.84
8	A	3045	2931	5.56
9	A	1519	1463	10.48
10	A	1512	1456	10.11
11	A	1490	1434	4.77
12	A	1484	1428	6.87
13	A	1426	1373	5.19
14	A	1410	1357	0.51
15	A	1351	1301	4.66
16	A	1340	1290	4.64
17	A	1315	1266	10.02
18	A	1260	1213	12.42
19	A	1221	1175	11.77
20	A	1139	1097	1.07
21	A	1112	1070	2.04
22	A	1076	1036	4.32
23	A	1047	1008	0.80
24	A	958	923	11.93
25	A	838	807	6.92
26	A	820	789	10.97
27	A	742	714	55.51
28	A	663	638	46.22
29	A	462	445	2.00
30	A	385	370	1.74
31	A	295	284	0.06
32	A	244	234	0.36
33	A	219	210	2.35
34	A	188	181	3.67
35	A	115	111	3.80
36	A	91	88	1.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.818	0.966	1.507
H2	-1.174	-1.745	-0.176
H3	-0.985	-0.876	1.365
C4	-1.015	-0.770	0.281
H5	0.173	0.021	-1.326
Cl6	1.566	-1.367	-0.035
C7	0.253	-0.121	-0.247
C8	0.637	1.175	0.447
H9	2.737	1.272	-0.122
H10	2.039	2.820	0.358
H11	1.652	2.133	-1.221
C12	1.834	1.885	-0.170
H13	-0.240	1.831	0.403
Cl14	-2.465	0.224	-0.120

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7617	2.5815	2.8068	3.0561	2.8954	2.1394	1.0961	2.5354	2.4998	3.0820	2.1660	1.7566	3.7387
H2	3.7617		1.7791	1.0878	2.5006	2.7697	2.1629	3.4918	4.9392	5.6075	4.9109	4.7145	3.7413	2.3544
H3	2.5815	1.7791		1.0898	3.0637	2.9513	2.1679	2.7713	4.5467	4.8803	4.7638	4.2342	2.9681	2.3675
C4	2.8068	1.0878	1.0898		2.1488	2.6676	1.5188	2.5573	4.2900	4.7137	4.2185	3.9206	2.7175	1.8033
H5	3.0561	2.5006	3.0637	2.1488		2.3525	1.0919	2.1660	3.0969	3.7623	2.5815	2.7522	2.5378	2.9072
Cl6	2.8954	2.7697	2.9513	2.6676	2.3525		1.8224	2.7492	2.8879	4.2320	3.6965	3.2660	3.6991	4.3344
C7	2.1394	2.1629	2.1679	1.5188	1.0919	1.8224		1.5192	2.8501	3.4933	2.8262	2.5556	2.1160	2.7427
C8	1.0961	3.4918	2.7713	2.5573	2.1660	2.7492	1.5192		2.1775	2.1631	2.1744	1.5227	1.0959	3.2936
H9	2.5354	4.9392	4.5467	4.2900	3.0969	2.8879	2.8501	2.1775		1.7649	1.7681	1.0922	3.0737	5.3061
H10	2.4998	5.6075	4.8803	4.7137	3.7623	4.2320	3.4933	2.1631	1.7649		1.7639	1.0929	2.4839	5.2204
H11	3.0820	4.9109	4.7638	4.2185	2.5815	3.6965	2.8262	2.1744	1.7681	1.7639		1.0945	2.5113	4.6699
C12	2.1660	4.7145	4.2342	3.9206	2.7522	3.2660	2.5556	1.5227	1.0922	1.0929	1.0945		2.1525	4.6095
H13	1.7566	3.7413	2.9681	2.7175	2.5378	3.6991	2.1160	1.0959	3.0737	2.4839	2.5113	2.1525		2.7949
Cl14	3.7387	2.3544	2.3675	1.8033	2.9072	4.3344	2.7427	3.2936	5.3061	5.2204	4.6699	4.6095	2.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.707	H1	C8	C12	110.545
H1	C8	H13	106.530	H2	C4	H3	109.569
H2	C4	C7	111.074	H2	C4	Cl14	106.403
H3	C4	C7	111.352	H3	C4	Cl14	107.247
C4	C7	H5	109.702	C4	C7	Cl6	105.594
C4	C7	C8	114.656	H5	C7	Cl6	104.866
H5	C7	C8	111.052	Cl6	C7	C8	110.389
C7	C4	Cl14	111.006	C7	C8	C12	114.308
C7	C8	H13	106.912	C8	C12	H9	111.703
C8	C12	H10	110.504	C8	C12	H11	111.317
H9	C12	H10	107.743	H9	C12	H11	107.908
H10	C12	H11	107.489	C12	C8	H13	109.496

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

using model chemistry: B3PW91/6-311G*

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	0.237
2	H	0.302
3	H	0.284
4	C	-0.489
5	H	0.290
6	Cl	-0.076
7	C	-0.362
8	C	-0.415
9	H	0.248
10	H	0.231
11	H	0.223
12	C	-0.652
13	H	0.257
14	Cl	-0.079

	x	y	z	Total
	0.371	0.754	0.297	0.891
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	323.477
(<r²>)^1/2	17.985

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

using model chemistry: B3PW91/6-311G*

States and conformations

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