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	hartrees
Energy at 0K	-1077.644549
Energy at 298.15K	-1077.653369
Nuclear repulsion energy	353.522659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3081	2.97
2	A	3035	3026	23.21
3	A	3030	3021	13.92
4	A	3022	3013	12.46
5	A	3017	3008	17.42
6	A	2983	2974	4.96
7	A	2964	2955	27.41
8	A	2956	2947	8.82
9	A	1475	1470	6.38
10	A	1466	1462	6.36
11	A	1449	1445	3.63
12	A	1443	1439	3.95
13	A	1384	1380	2.74
14	A	1357	1352	0.47
15	A	1307	1303	4.88
16	A	1284	1280	1.76
17	A	1250	1246	8.78
18	A	1204	1201	7.11
19	A	1159	1156	13.84
20	A	1084	1081	1.27
21	A	1060	1057	0.87
22	A	1031	1027	3.90
23	A	985	982	0.22
24	A	926	923	7.91
25	A	798	795	0.84
26	A	786	784	16.33
27	A	669	667	36.82
28	A	600	598	61.40
29	A	447	445	1.73
30	A	366	365	2.50
31	A	277	276	0.18
32	A	235	234	0.40
33	A	207	207	2.89
34	A	182	181	4.04
35	A	107	106	3.51
36	A	90	89	1.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.833	0.982	1.514
H2	-1.168	-1.760	-0.180
H3	-0.991	-0.888	1.372
C4	-1.010	-0.787	0.285
H5	0.181	0.023	-1.329
Cl6	1.605	-1.382	-0.037
C7	0.253	-0.111	-0.246
C8	0.638	1.194	0.454
H9	2.744	1.320	-0.132
H10	2.028	2.867	0.357
H11	1.639	2.175	-1.226
C12	1.834	1.928	-0.174
H13	-0.249	1.842	0.418
Cl14	-2.506	0.211	-0.122

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7930	2.6157	2.8342	3.0705	2.9309	2.1514	1.0988	2.5452	2.5145	3.0957	2.1795	1.7638	3.7969
H2	3.7930		1.7889	1.0898	2.5137	2.8017	2.1776	3.5198	4.9794	5.6487	4.9449	4.7551	3.7645	2.3828
H3	2.6157	1.7889		1.0921	3.0824	2.9946	2.1842	2.7989	4.5926	4.9240	4.8009	4.2783	2.9853	2.3949
C4	2.8342	1.0898	1.0921		2.1632	2.7006	1.5276	2.5824	4.3252	4.7522	4.2508	3.9584	2.7395	1.8438
H5	3.0705	2.5137	3.0824	2.1632		2.3812	1.0935	2.1815	3.1125	3.7871	2.6010	2.7739	2.5583	2.9515
Cl6	2.9309	2.8017	2.9946	2.7006	2.3812		1.8673	2.7948	2.9343	4.2883	3.7504	3.3207	3.7465	4.4092
C7	2.1514	2.1776	2.1842	1.5276	1.0935	1.8673		1.5301	2.8755	3.5188	2.8470	2.5811	2.1227	2.7802
C8	1.0988	3.5198	2.7989	2.5824	2.1815	2.7948	1.5301		2.1896	2.1770	2.1875	1.5373	1.0992	3.3442
H9	2.5452	4.9794	4.5926	4.3252	3.1125	2.9343	2.8755	2.1896		1.7734	1.7751	1.0953	3.0880	5.3661
H10	2.5145	5.6487	4.9240	4.7522	3.7871	4.2883	3.5188	2.1770	1.7734		1.7712	1.0963	2.4980	5.2762
H11	3.0957	4.9449	4.8009	4.2508	2.6010	3.7504	2.8470	2.1875	1.7751	1.7712		1.0979	2.5258	4.7173
C12	2.1795	4.7551	4.2783	3.9584	2.7739	3.3207	2.5811	1.5373	1.0953	1.0963	1.0979		2.1677	4.6675
H13	1.7638	3.7645	2.9853	2.7395	2.5583	3.7465	2.1227	1.0992	3.0880	2.4980	2.5258	2.1677		2.8361
Cl14	3.7969	2.3828	2.3949	1.8438	2.9515	4.4092	2.7802	3.3442	5.3661	5.2762	4.7173	4.6675	2.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.735	H1	C8	C12	110.437
H1	C8	H13	106.730	H2	C4	H3	110.142
H2	C4	C7	111.504	H2	C4	Cl14	105.744
H3	C4	C7	111.901	H3	C4	Cl14	106.496
C4	C7	H5	110.132	C4	C7	Cl6	104.966
C4	C7	C8	115.245	H5	C7	Cl6	103.996
H5	C7	C8	111.414	Cl6	C7	C8	110.305
C7	C4	Cl14	110.761	C7	C8	C12	114.587
C7	C8	H13	106.513	C8	C12	H9	111.444
C8	C12	H10	110.383	C8	C12	H11	111.130
H9	C12	H10	108.024	H9	C12	H11	108.064
H10	C12	H11	107.653	C12	C8	H13	109.485

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

using model chemistry: BLYP/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
1	H	0.085
2	H	0.137
3	H	0.123
4	C	-0.096
5	H	0.120
6	Cl	-0.186
7	C	0.003
8	C	-0.109
9	H	0.102
10	H	0.094
11	H	0.085
12	C	-0.284
13	H	0.100
14	Cl	-0.174

	x	y	z	Total
	0.301	0.667	0.267	0.779
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>	331.824
(<r²>)^1/2	18.216

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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