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	hartrees
Energy at 0K	-1077.064721
Energy at 298.15K	-1077.073613
Nuclear repulsion energy	355.831074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3080	2.78
2	A	3069	3051	13.47
3	A	3057	3039	24.77
4	A	3026	3009	15.69
5	A	3020	3003	1.02
6	A	3009	2991	1.06
7	A	2976	2959	23.87
8	A	2968	2951	10.92
9	A	1430	1422	6.89
10	A	1418	1410	7.45
11	A	1404	1396	3.95
12	A	1396	1388	3.64
13	A	1350	1342	1.90
14	A	1342	1334	0.85
15	A	1275	1268	4.37
16	A	1262	1254	2.56
17	A	1226	1218	6.51
18	A	1184	1177	4.26
19	A	1142	1135	16.29
20	A	1101	1095	2.05
21	A	1050	1044	1.57
22	A	1032	1026	0.96
23	A	1019	1013	2.74
24	A	914	909	10.43
25	A	810	805	5.16
26	A	787	783	11.77
27	A	712	707	49.89
28	A	639	635	41.40
29	A	450	448	1.67
30	A	374	372	1.89
31	A	286	284	0.09
32	A	238	237	0.41
33	A	210	209	3.16
34	A	184	183	3.69
35	A	111	111	3.08
36	A	96	95	1.25

Atom	x (Å)	y (Å)	z (Å)
H1	0.785	0.982	1.518
H2	-1.174	-1.769	-0.206
H3	-0.981	-0.905	1.369
C4	-1.015	-0.785	0.270
H5	0.180	0.019	-1.354
Cl6	1.586	-1.368	-0.030
C7	0.254	-0.119	-0.256
C8	0.625	1.189	0.437
H9	2.748	1.269	-0.094
H10	2.039	2.850	0.368
H11	1.674	2.141	-1.234
C12	1.839	1.899	-0.163
H13	-0.271	1.842	0.368
Cl14	-2.482	0.219	-0.115

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7920	2.5887	2.8146	3.0888	2.9260	2.1543	1.1117	2.5561	2.5260	3.1150	2.1853	1.7822	3.7304
H2	3.7920		1.8070	1.1045	2.5194	2.7951	2.1832	3.5215	4.9629	5.6559	4.9456	4.7469	3.7666	2.3812
H3	2.5887	1.8070		1.1069	3.1009	2.9601	2.1876	2.7987	4.5578	4.9213	4.8066	4.2614	3.0089	2.3913
C4	2.8146	1.1045	1.1069		2.1701	2.6830	1.5272	2.5720	4.3031	4.7487	4.2491	3.9415	2.7323	1.8180
H5	3.0888	2.5194	3.1009	2.1701		2.3777	1.1089	2.1851	3.1224	3.7999	2.5985	2.7758	2.5483	2.9423
Cl6	2.9260	2.7951	2.9601	2.6830	2.3777		1.8397	2.7708	2.8826	4.2604	3.7105	3.2790	3.7302	4.3672
C7	2.1543	2.1832	2.1876	1.5272	1.1089	1.8397		1.5259	2.8588	3.5198	2.8424	2.5671	2.1244	2.7604
C8	1.1117	3.5215	2.7987	2.5720	2.1851	2.7708	1.5259		2.1895	2.1822	2.1905	1.5285	1.1118	3.3011
H9	2.5561	4.9629	4.5578	4.3031	3.1224	2.8826	2.8588	2.1895		1.7925	1.7922	1.1080	3.1078	5.3341
H10	2.5260	5.6559	4.9213	4.7487	3.7999	4.2604	3.5198	2.1822	1.7925		1.7896	1.1077	2.5206	5.2527
H11	3.1150	4.9456	4.8066	4.2491	2.5985	3.7105	2.8424	2.1905	1.7922	1.7896		1.1099	2.5378	4.7134
C12	2.1853	4.7469	4.2614	3.9415	2.7758	3.2790	2.5671	1.5285	1.1080	1.1077	1.1099		2.1766	4.6355
H13	1.7822	3.7666	3.0089	2.7323	2.5483	3.7302	2.1244	1.1118	3.1078	2.5206	2.5378	2.1766		2.7844
Cl14	3.7304	2.3812	2.3913	1.8180	2.9423	4.3672	2.7604	3.3011	5.3341	5.2527	4.7134	4.6355	2.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.505	H1	C8	C12	110.734
H1	C8	H13	106.560	H2	C4	H3	109.596
H2	C4	C7	111.097	H2	C4	Cl14	106.570
H3	C4	C7	111.305	H3	C4	Cl14	107.168
C4	C7	H5	109.806	C4	C7	Cl6	105.291
C4	C7	C8	114.801	H5	C7	Cl6	104.763
H5	C7	C8	111.077	Cl6	C7	C8	110.484
C7	C4	Cl14	110.919	C7	C8	C12	114.378
C7	C8	H13	106.237	C8	C12	H9	111.291
C8	C12	H10	110.730	C8	C12	H11	111.251
H9	C12	H10	107.991	H9	C12	H11	107.813
H10	C12	H11	107.609	C12	C8	H13	110.048

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.034
2	H	0.089
3	H	0.086
4	C	-0.015
5	H	0.072
6	Cl	-0.105
7	C	-0.154
8	C	-0.008
9	H	0.047
10	H	0.036
11	H	0.036
12	C	-0.047
13	H	0.046
14	Cl	-0.116

	x	y	z	Total
	0.272	0.585	0.213	0.680
CHELPG
AIM
ESP

	x	y	z
x	12.079	-0.910	0.162
y	-0.910	10.214	-0.167
z	0.162	-0.167	7.598

<r²>	326.475
(<r²>)^1/2	18.069

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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