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	hartrees
Energy at 0K	-1076.189081
Energy at 298.15K	-1076.198317
HF Energy	-1075.179741
Nuclear repulsion energy	360.608861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3045	2.88
2	A	3190	3021	16.77
3	A	3173	3005	27.03
4	A	3152	2985	8.29
5	A	3141	2975	6.61
6	A	3135	2969	1.67
7	A	3092	2928	15.94
8	A	3087	2924	16.03
9	A	1546	1464	11.31
10	A	1539	1457	10.43
11	A	1518	1438	2.04
12	A	1512	1432	9.30
13	A	1454	1377	6.44
14	A	1429	1353	0.60
15	A	1391	1317	3.06
16	A	1363	1291	7.75
17	A	1348	1277	8.73
18	A	1298	1229	14.20
19	A	1252	1186	6.87
20	A	1172	1110	0.63
21	A	1141	1080	1.90
22	A	1104	1045	4.13
23	A	1075	1018	0.79
24	A	978	926	10.94
25	A	875	829	7.93
26	A	840	796	3.18
27	A	795	753	53.51
28	A	708	671	20.08
29	A	474	449	1.74
30	A	401	380	0.94
31	A	308	291	0.02
32	A	249	236	0.68
33	A	230	218	1.47
34	A	192	182	2.97
35	A	125	118	3.51
36	A	90	85	0.97

Atom	x (Å)	y (Å)	z (Å)
H1	0.825	0.939	1.507
H2	-1.175	-1.750	-0.178
H3	-0.975	-0.881	1.363
C4	-1.020	-0.774	0.279
H5	0.158	0.028	-1.324
Cl6	1.556	-1.350	-0.036
C7	0.252	-0.132	-0.247
C8	0.628	1.162	0.453
H9	2.725	1.257	-0.118
H10	2.025	2.810	0.347
H11	1.633	2.104	-1.223
C12	1.824	1.870	-0.172
H13	-0.245	1.820	0.418
Cl14	-2.443	0.228	-0.121

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7509	2.5634	2.8013	3.0479	2.8565	2.1338	1.0952	2.5198	2.5075	3.0761	2.1646	1.7628	3.7201
H2	3.7509		1.7807	1.0884	2.5001	2.7641	2.1580	3.4823	4.9246	5.5951	4.8812	4.7011	3.7366	2.3497
H3	2.5634	1.7807		1.0903	3.0544	2.9302	2.1580	2.7512	4.5219	4.8633	4.7323	4.2141	2.9529	2.3639
C4	2.8013	1.0884	1.0903		2.1450	2.6589	1.5186	2.5485	4.2785	4.7034	4.1925	3.9099	2.7110	1.7858
H5	3.0479	2.5001	3.0544	2.1450		2.3482	1.0927	2.1596	3.0908	3.7436	2.5484	2.7381	2.5309	2.8727
Cl6	2.8565	2.7641	2.9302	2.6589	2.3482		1.7977	2.7226	2.8585	4.2044	3.6529	3.2349	3.6745	4.3005
C7	2.1338	2.1580	2.1580	1.5186	1.0927	1.7977		1.5185	2.8394	3.4860	2.8034	2.5472	2.1209	2.7216
C8	1.0952	3.4823	2.7512	2.5485	2.1596	2.7226	1.5185		2.1747	2.1630	2.1693	1.5242	1.0939	3.2613
H9	2.5198	4.9246	4.5219	4.2785	3.0908	2.8585	2.8394	2.1747		1.7655	1.7688	1.0907	3.0692	5.2693
H10	2.5075	5.5951	4.8633	4.7034	3.7436	4.2044	3.4860	2.1630	1.7655		1.7650	1.0919	2.4771	5.1817
H11	3.0761	4.8812	4.7323	4.1925	2.5484	3.6529	2.8034	2.1693	1.7688	1.7650		1.0932	2.5097	4.6207
C12	2.1646	4.7011	4.2141	3.9099	2.7381	3.2349	2.5472	1.5242	1.0907	1.0919	1.0932		2.1520	4.5730
H13	1.7628	3.7366	2.9529	2.7110	2.5309	3.6745	2.1209	1.0939	3.0692	2.4771	2.5097	2.1520		2.7675
Cl14	3.7201	2.3497	2.3639	1.7858	2.8727	4.3005	2.7216	3.2613	5.2693	5.1817	4.6207	4.5730	2.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.365	H1	C8	C12	110.380
H1	C8	H13	107.273	H2	C4	H3	109.635
H2	C4	C7	110.652	H2	C4	Cl14	107.165
H3	C4	C7	110.546	H3	C4	Cl14	108.110
C4	C7	H5	109.367	C4	C7	Cl6	106.294
C4	C7	C8	114.093	H5	C7	Cl6	106.079
H5	C7	C8	110.536	Cl6	C7	C8	110.088
C7	C4	Cl14	110.639	C7	C8	C12	113.682
C7	C8	H13	107.442	C8	C12	H9	111.462
C8	C12	H10	110.454	C8	C12	H11	110.875
H9	C12	H10	107.982	H9	C12	H11	108.178
H10	C12	H11	107.756	C12	C8	H13	109.463

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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