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	hartrees
Energy at 0K	-1077.722171
Energy at 298.15K	-1077.731270
Nuclear repulsion energy	359.232097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3055	2.62
2	A	3146	3010	19.07
3	A	3134	2999	35.33
4	A	3125	2990	9.06
5	A	3118	2983	0.49
6	A	3098	2964	1.78
7	A	3060	2928	29.99
8	A	3058	2925	4.79
9	A	1510	1444	9.12
10	A	1501	1436	9.41
11	A	1484	1419	4.37
12	A	1478	1414	6.32
13	A	1421	1359	3.97
14	A	1408	1347	1.04
15	A	1347	1289	4.25
16	A	1333	1275	4.08
17	A	1308	1252	9.69
18	A	1257	1202	11.61
19	A	1217	1164	11.92
20	A	1144	1095	1.03
21	A	1110	1062	2.07
22	A	1078	1031	4.08
23	A	1053	1007	1.18
24	A	958	917	11.44
25	A	844	807	7.05
26	A	822	786	9.34
27	A	754	721	57.50
28	A	673	644	42.39
29	A	463	443	2.06
30	A	387	371	1.60
31	A	297	285	0.05
32	A	242	232	0.32
33	A	217	208	2.65
34	A	189	181	3.43
35	A	115	110	3.82
36	A	93	89	1.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.822	0.957	1.507
H2	-1.171	-1.744	-0.178
H3	-0.982	-0.875	1.363
C4	-1.013	-0.772	0.280
H5	0.173	0.023	-1.323
Cl6	1.565	-1.361	-0.036
C7	0.254	-0.123	-0.245
C8	0.633	1.171	0.450
H9	2.724	1.272	-0.128
H10	2.026	2.819	0.355
H11	1.631	2.131	-1.220
C12	1.823	1.885	-0.172
H13	-0.247	1.821	0.411
Cl14	-2.457	0.222	-0.121

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7558	2.5753	2.8038	3.0498	2.8821	2.1349	1.0945	2.5279	2.4988	3.0765	2.1637	1.7572	3.7336
H2	3.7558		1.7793	1.0864	2.4976	2.7664	2.1593	3.4853	4.9267	5.5973	4.8940	4.7051	3.7295	2.3494
H3	2.5753	1.7793		1.0886	3.0585	2.9467	2.1632	2.7621	4.5356	4.8697	4.7470	4.2244	2.9518	2.3619
C4	2.8038	1.0864	1.0886		2.1462	2.6636	1.5170	2.5521	4.2792	4.7050	4.2028	3.9125	2.7064	1.7974
H5	3.0498	2.4976	3.0585	2.1462		2.3472	1.0905	2.1621	3.0819	3.7512	2.5655	2.7420	2.5332	2.8979
Cl6	2.8821	2.7664	2.9467	2.6636	2.3472		1.8160	2.7418	2.8787	4.2240	3.6877	3.2598	3.6888	4.3228
C7	2.1349	2.1593	2.1632	1.5170	1.0905	1.8160		1.5170	2.8396	3.4867	2.8152	2.5498	2.1114	2.7347
C8	1.0945	3.4853	2.7621	2.5521	2.1621	2.7418	1.5170		2.1719	2.1601	2.1691	1.5209	1.0943	3.2824
H9	2.5279	4.9267	4.5356	4.2792	3.0819	2.8787	2.8396	2.1719		1.7648	1.7672	1.0910	3.0689	5.2863
H10	2.4988	5.5973	4.8697	4.7050	3.7512	4.2240	3.4867	2.1601	1.7648		1.7634	1.0912	2.4831	5.2028
H11	3.0765	4.8940	4.7470	4.2028	2.5655	3.6877	2.8152	2.1691	1.7672	1.7634		1.0930	2.5065	4.6434
C12	2.1637	4.7051	4.2244	3.9125	2.7420	3.2598	2.5498	1.5209	1.0910	1.0912	1.0930		2.1513	4.5920
H13	1.7572	3.7295	2.9518	2.7064	2.5332	3.6888	2.1114	1.0943	3.0689	2.4831	2.5065	2.1513		2.7793
Cl14	3.7336	2.3494	2.3619	1.7974	2.8979	4.3228	2.7347	3.2824	5.2863	5.2028	4.6434	4.5920	2.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.592	H1	C8	C12	110.586
H1	C8	H13	106.804	H2	C4	H3	109.782
H2	C4	C7	110.999	H2	C4	Cl14	106.496
H3	C4	C7	111.180	H3	C4	Cl14	107.293
C4	C7	H5	109.709	C4	C7	Cl6	105.752
C4	C7	C8	114.526	H5	C7	Cl6	104.955
H5	C7	C8	110.972	Cl6	C7	C8	110.377
C7	C4	Cl14	110.918	C7	C8	C12	114.137
C7	C8	H13	106.789	C8	C12	H9	111.458
C8	C12	H10	110.492	C8	C12	H11	111.103
H9	C12	H10	107.940	H9	C12	H11	108.031
H10	C12	H11	107.670	C12	C8	H13	109.616

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

using model chemistry: mPW1PW91/6-311G**

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	0.148
2	H	0.214
3	H	0.198
4	C	-0.278
5	H	0.215
6	Cl	-0.083
7	C	-0.332
8	C	-0.225
9	H	0.144
10	H	0.130
11	H	0.123
12	C	-0.321
13	H	0.160
14	Cl	-0.093

	x	y	z	Total
	0.359	0.749	0.295	0.881
CHELPG
AIM
ESP

	x	y	z
x	12.057	-1.176	0.223
y	-1.176	10.158	-0.203
z	0.223	-0.203	7.463

<r²>	321.759
(<r²>)^1/2	17.938

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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