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	hartrees
Energy at 0K	-1071.764628
Energy at 298.15K	-1071.773517
Nuclear repulsion energy	351.246022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3126	0.72
2	A	3083	3055	7.43
3	A	3077	3049	9.34
4	A	3071	3043	1.47
5	A	3064	3036	18.36
6	A	3029	3001	1.76
7	A	2990	2963	19.09
8	A	2985	2958	3.13
9	A	1525	1511	10.45
10	A	1516	1503	11.21
11	A	1482	1469	4.88
12	A	1474	1461	14.65
13	A	1415	1402	12.29
14	A	1371	1358	0.70
15	A	1326	1314	2.39
16	A	1307	1296	4.22
17	A	1251	1239	5.97
18	A	1218	1207	2.13
19	A	1164	1153	16.85
20	A	1110	1100	2.92
21	A	1073	1063	4.08
22	A	1057	1047	1.27
23	A	1011	1001	0.11
24	A	932	923	15.59
25	A	816	808	0.71
26	A	806	798	27.43
27	A	649	643	38.50
28	A	606	601	63.49
29	A	460	456	2.07
30	A	362	359	2.42
31	A	278	276	0.22
32	A	240	238	0.35
33	A	211	209	3.58
34	A	184	183	6.14
35	A	114	113	4.61
36	A	103	102	2.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.730	0.976	1.511
H2	-1.112	-1.822	-0.245
H3	-0.916	-0.970	1.353
C4	-0.956	-0.862	0.261
H5	0.174	0.032	-1.377
Cl6	1.697	-1.320	-0.026
C7	0.234	-0.094	-0.286
C8	0.552	1.206	0.445
H9	2.657	1.322	-0.120
H10	1.950	2.886	0.400
H11	1.558	2.221	-1.215
C12	1.756	1.956	-0.161
H13	-0.360	1.831	0.380
Cl14	-2.532	0.161	-0.106

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7831	2.5540	2.7904	3.0899	2.9280	2.1500	1.1056	2.5477	2.5240	3.1093	2.1926	1.7884	3.7310
H2	3.7831		1.8213	1.0965	2.5247	2.8618	2.1914	3.5238	4.9097	5.6538	4.9422	4.7446	3.7818	2.4426
H3	2.5540	1.8213		1.0978	3.1055	2.9746	2.1853	2.7776	4.4923	4.8982	4.7852	4.2415	3.0166	2.4531
C4	2.7904	1.0965	1.0978		2.1816	2.7072	1.5184	2.5662	4.2384	4.7451	4.2435	3.9338	2.7607	1.9141
H5	3.0899	2.5247	3.1055	2.1816		2.4441	1.1001	2.2005	3.0678	3.8032	2.5959	2.7728	2.5713	2.9922
Cl6	2.9280	2.8618	2.9746	2.7072	2.4441		1.9268	2.8132	2.8125	4.2356	3.7385	3.2800	3.7850	4.4810
C7	2.1500	2.1914	2.1853	1.5184	1.1001	1.9268		1.5246	2.8108	3.5066	2.8242	2.5562	2.1215	2.7831
C8	1.1056	3.5238	2.7776	2.5662	2.2005	2.8132	1.5246		2.1819	2.1863	2.1901	1.5420	1.1077	3.3025
H9	2.5477	4.9097	4.4923	4.2384	3.0678	2.8125	2.8108	2.1819		1.7935	1.7932	1.1029	3.1001	5.3167
H10	2.5240	5.6538	4.8982	4.7451	3.8032	4.2356	3.5066	2.1863	1.7935		1.7898	1.1030	2.5403	5.2701
H11	3.1093	4.9422	4.7852	4.2435	2.5959	3.7385	2.8242	2.1901	1.7932	1.7898		1.1048	2.5253	4.7123
C12	2.1926	4.7446	4.2415	3.9338	2.7728	3.2800	2.5562	1.5420	1.1029	1.1030	1.1048		2.1875	4.6487
H13	1.7884	3.7818	3.0166	2.7607	2.5713	3.7850	2.1215	1.1077	3.1001	2.5403	2.5253	2.1875		2.7824
Cl14	3.7310	2.4426	2.4531	1.9141	2.9922	4.4810	2.7831	3.3025	5.3167	5.2701	4.7123	4.6487	2.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.608	H1	C8	C12	110.736
H1	C8	H13	107.808	H2	C4	H3	112.201
H2	C4	C7	112.876	H2	C4	Cl14	105.196
H3	C4	C7	112.295	H3	C4	Cl14	105.863
C4	C7	H5	111.855	C4	C7	Cl6	102.944
C4	C7	C8	114.981	H5	C7	Cl6	104.356
H5	C7	C8	112.943	Cl6	C7	C8	108.634
C7	C4	Cl14	107.794	C7	C8	C12	112.935
C7	C8	H13	106.319	C8	C12	H9	110.057
C8	C12	H10	110.394	C8	C12	H11	110.594
H9	C12	H10	108.787	H9	C12	H11	108.631
H10	C12	H11	108.323	C12	C8	H13	110.216

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

using model chemistry: PBEPBE/3-21G

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	0.229
2	H	0.289
3	H	0.282
4	C	-0.529
5	H	0.284
6	Cl	-0.034
7	C	-0.386
8	C	-0.404
9	H	0.232
10	H	0.214
11	H	0.208
12	C	-0.600
13	H	0.253
14	Cl	-0.039

	x	y	z	Total
	0.375	0.740	0.235	0.862
CHELPG
AIM
ESP

	x	y	z
x	11.743	-1.666	0.325
y	-1.666	8.993	-0.199
z	0.325	-0.199	6.306

<r²>	333.925
(<r²>)^1/2	18.274

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

using model chemistry: PBEPBE/3-21G

States and conformations

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