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	hartrees
Energy at 0K	-1077.784283
Energy at 298.15K	-1077.793309
Nuclear repulsion energy	357.213506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3058	2.31
2	A	3110	3006	22.51
3	A	3103	2999	16.26
4	A	3095	2992	14.58
5	A	3092	2988	10.88
6	A	3062	2960	3.15
7	A	3035	2933	29.32
8	A	3030	2929	5.78
9	A	1510	1459	7.17
10	A	1501	1451	7.03
11	A	1488	1438	4.53
12	A	1481	1432	4.26
13	A	1421	1374	3.51
14	A	1401	1355	0.30
15	A	1344	1299	5.39
16	A	1324	1280	1.71
17	A	1294	1250	8.48
18	A	1244	1202	8.34
19	A	1201	1161	13.20
20	A	1124	1087	1.00
21	A	1096	1060	1.17
22	A	1067	1031	3.92
23	A	1026	992	0.46
24	A	953	921	8.20
25	A	826	798	3.29
26	A	817	789	13.14
27	A	718	694	42.57
28	A	643	622	52.24
29	A	461	445	1.80
30	A	381	369	1.97
31	A	290	281	0.10
32	A	241	233	0.41
33	A	216	208	2.88
34	A	188	182	3.61
35	A	111	107	3.63
36	A	93	89	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.820	0.970	1.504
H2	-1.166	-1.747	-0.179
H3	-0.984	-0.882	1.362
C4	-1.009	-0.778	0.281
H5	0.177	0.021	-1.322
Cl6	1.583	-1.367	-0.036
C7	0.253	-0.118	-0.246
C8	0.632	1.181	0.449
H9	2.728	1.293	-0.122
H10	2.021	2.836	0.353
H11	1.638	2.143	-1.219
C12	1.826	1.901	-0.172
H13	-0.247	1.827	0.408
Cl14	-2.476	0.216	-0.120

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7634	2.5899	2.8109	3.0501	2.9015	2.1376	1.0926	2.5278	2.4995	3.0760	2.1648	1.7541	3.7518
H2	3.7634		1.7758	1.0840	2.4979	2.7786	2.1621	3.4928	4.9406	5.6078	4.9068	4.7183	3.7370	2.3603
H3	2.5899	1.7758		1.0862	3.0604	2.9627	2.1679	2.7749	4.5511	4.8858	4.7628	4.2417	2.9653	2.3718
C4	2.8109	1.0840	1.0862		2.1482	2.6770	1.5190	2.5610	4.2916	4.7169	4.2174	3.9268	2.7174	1.8163
H5	3.0501	2.4979	3.0604	2.1482		2.3578	1.0876	2.1650	3.0925	3.7591	2.5777	2.7524	2.5364	2.9191
Cl6	2.9015	2.7786	2.9627	2.6770	2.3578		1.8367	2.7623	2.8977	4.2443	3.7047	3.2804	3.7083	4.3574
C7	2.1376	2.1621	2.1679	1.5190	1.0876	1.8367		1.5205	2.8512	3.4942	2.8237	2.5601	2.1121	2.7525
C8	1.0926	3.4928	2.7749	2.5610	2.1650	2.7623	1.5205		2.1750	2.1629	2.1724	1.5259	1.0925	3.3043
H9	2.5278	4.9406	4.5511	4.2916	3.0925	2.8977	2.8512	2.1750		1.7631	1.7647	1.0892	3.0689	5.3145
H10	2.4995	5.6078	4.8858	4.7169	3.7591	4.2443	3.4942	2.1629	1.7631		1.7611	1.0900	2.4829	5.2265
H11	3.0760	4.9068	4.7628	4.2174	2.5777	3.7047	2.8237	2.1724	1.7647	1.7611		1.0917	2.5099	4.6740
C12	2.1648	4.7183	4.2417	3.9268	2.7524	3.2804	2.5601	1.5259	1.0892	1.0900	1.0917		2.1536	4.6207
H13	1.7541	3.7370	2.9653	2.7174	2.5364	3.7083	2.1121	1.0925	3.0689	2.4829	2.5099	2.1536		2.8010
Cl14	3.7518	2.3603	2.3718	1.8163	2.9191	4.3574	2.7525	3.3043	5.3145	5.2265	4.6740	4.6207	2.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.670	H1	C8	C12	110.435
H1	C8	H13	106.787	H2	C4	H3	109.833
H2	C4	C7	111.226	H2	C4	Cl14	106.180
H3	C4	C7	111.562	H3	C4	Cl14	106.897
C4	C7	H5	109.896	C4	C7	Cl6	105.438
C4	C7	C8	114.826	H5	C7	Cl6	104.535
H5	C7	C8	111.129	Cl6	C7	C8	110.376
C7	C4	Cl14	110.917	C7	C8	C12	114.355
C7	C8	H13	106.709	C8	C12	H9	111.457
C8	C12	H10	110.443	C8	C12	H11	111.102
H9	C12	H10	108.008	H9	C12	H11	108.031
H10	C12	H11	107.655	C12	C8	H13	109.557

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.097	0.052
2	H	0.147	0.215
3	H	0.133	0.203
4	C	-0.108	-0.374
5	H	0.134	0.182
6	Cl	-0.186	-0.153
7	C	-0.017	-0.099
8	C	-0.138	0.107
9	H	0.109	0.085
10	H	0.103	0.088
11	H	0.092	0.083
12	C	-0.302	-0.312
13	H	0.112	0.039
14	Cl	-0.175	-0.115

	x	y	z	Total
	0.287	0.644	0.263	0.752
CHELPG
AIM
ESP	0.254	0.625	0.244	0.718

	x	y	z
x	13.032	-0.899	0.149
y	-0.899	11.122	-0.173
z	0.149	-0.173	8.510

<r²>	325.305
(<r²>)^1/2	18.036

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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