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	hartrees
Energy at 0K	-1077.665447
Energy at 298.15K	-1077.674638
HF Energy	-1077.665447
Nuclear repulsion energy	358.486558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3049	2.96
2	A	3142	3005	20.86
3	A	3131	2995	39.85
4	A	3124	2988	4.16
5	A	3115	2979	3.35
6	A	3099	2964	1.65
7	A	3058	2925	17.69
8	A	3054	2921	19.42
9	A	1514	1448	8.79
10	A	1505	1440	10.59
11	A	1494	1429	3.23
12	A	1489	1424	6.99
13	A	1430	1367	3.33
14	A	1418	1357	1.81
15	A	1355	1296	3.41
16	A	1344	1286	3.80
17	A	1321	1263	11.17
18	A	1268	1213	12.24
19	A	1220	1167	12.81
20	A	1144	1094	0.86
21	A	1116	1068	1.71
22	A	1082	1035	5.26
23	A	1052	1006	0.55
24	A	970	928	10.67
25	A	851	814	7.74
26	A	834	798	8.03
27	A	763	730	54.05
28	A	684	654	41.73
29	A	471	450	2.04
30	A	395	378	1.45
31	A	301	288	0.06
32	A	255	243	0.17
33	A	214	205	3.75
34	A	197	189	2.37
35	A	123	117	4.07
36	A	101	96	1.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.822	0.974	1.510
H2	-1.178	-1.740	-0.170
H3	-0.987	-0.867	1.369
C4	-1.020	-0.766	0.285
H5	0.172	0.024	-1.319
Cl6	1.566	-1.370	-0.037
C7	0.257	-0.123	-0.241
C8	0.641	1.178	0.449
H9	2.745	1.275	-0.100
H10	2.032	2.832	0.334
H11	1.662	2.101	-1.230
C12	1.842	1.884	-0.173
H13	-0.230	1.837	0.397
Cl14	-2.469	0.224	-0.123

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7670	2.5849	2.8142	3.0546	2.9055	2.1425	1.0951	2.5262	2.5098	3.0792	2.1681	1.7585	3.7497
H2	3.7670		1.7793	1.0871	2.5013	2.7725	2.1635	3.4949	4.9488	5.6097	4.8937	4.7181	3.7441	2.3513
H3	2.5849	1.7793		1.0894	3.0598	2.9575	2.1664	2.7716	4.5469	4.8855	4.7518	4.2367	2.9718	2.3694
C4	2.8142	1.0871	1.0894		2.1486	2.6752	1.5230	2.5625	4.2997	4.7181	4.2076	3.9270	2.7222	1.8018
H5	3.0546	2.5013	3.0598	2.1486		2.3516	1.0910	2.1638	3.1101	3.7526	2.5582	2.7505	2.5288	2.9067
Cl6	2.9055	2.7725	2.9575	2.6752	2.3516		1.8199	2.7544	2.8968	4.2443	3.6717	3.2688	3.7017	4.3399
C7	2.1425	2.1635	2.1664	1.5230	1.0910	1.8199		1.5228	2.8577	3.4951	2.8103	2.5586	2.1181	2.7506
C8	1.0951	3.4949	2.7716	2.5625	2.1638	2.7544	1.5228		2.1762	2.1637	2.1707	1.5253	1.0940	3.3038
H9	2.5262	4.9488	4.5469	4.2997	3.1101	2.8968	2.8577	2.1762		1.7667	1.7693	1.0914	3.0684	5.3192
H10	2.5098	5.6097	4.8855	4.7181	3.7526	4.2443	3.4951	2.1637	1.7667		1.7656	1.0918	2.4723	5.2223
H11	3.0792	4.8937	4.7518	4.2076	2.5582	3.6717	2.8103	2.1707	1.7693	1.7656		1.0938	2.5090	4.6708
C12	2.1681	4.7181	4.2367	3.9270	2.7505	3.2688	2.5586	1.5253	1.0914	1.0918	1.0938		2.1497	4.6202
H13	1.7585	3.7441	2.9718	2.7222	2.5288	3.7017	2.1181	1.0940	3.0684	2.4723	2.5090	2.1497		2.8079
Cl14	3.7497	2.3513	2.3694	1.8018	2.9067	4.3399	2.7506	3.3038	5.3192	5.2223	4.6708	4.6202	2.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.753	H1	C8	C12	110.593
H1	C8	H13	106.890	H2	C4	H3	109.673
H2	C4	C7	110.861	H2	C4	Cl14	106.313
H3	C4	C7	110.961	H3	C4	Cl14	107.505
C4	C7	H5	109.447	C4	C7	Cl6	105.967
C4	C7	C8	114.562	H5	C7	Cl6	105.001
H5	C7	C8	110.677	Cl6	C7	C8	110.662
C7	C4	Cl14	111.368	C7	C8	C12	114.158
C7	C8	H13	106.932	C8	C12	H9	111.462
C8	C12	H10	110.436	C8	C12	H11	110.873
H9	C12	H10	108.039	H9	C12	H11	108.125
H10	C12	H11	107.773	C12	C8	H13	109.206

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

using model chemistry: wB97X-D/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	0.140
2	H	0.209
3	H	0.191
4	C	-0.269
5	H	0.205
6	Cl	-0.089
7	C	-0.305
8	C	-0.214
9	H	0.139
10	H	0.128
11	H	0.118
12	C	-0.312
13	H	0.152
14	Cl	-0.095

	x	y	z	Total
	0.352	0.761	0.311	0.894
CHELPG
AIM
ESP

	x	y	z
x	11.978	-1.212	0.246
y	-1.212	10.128	-0.211
z	0.246	-0.211	7.491

<r²>	323.063
(<r²>)^1/2	17.974

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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