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	hartrees
Energy at 0K	-1072.248829
Energy at 298.15K	-1072.257601
Nuclear repulsion energy	347.531440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3137	1.40
2	A	3085	3068	6.64
3	A	3074	3057	1.01
4	A	3062	3045	12.46
5	A	3043	3027	27.06
6	A	3015	2998	2.85
7	A	2983	2967	19.94
8	A	2978	2962	4.63
9	A	1538	1530	8.19
10	A	1529	1520	8.72
11	A	1499	1491	3.46
12	A	1490	1481	10.30
13	A	1427	1419	7.22
14	A	1377	1370	0.54
15	A	1336	1328	2.59
16	A	1312	1305	3.29
17	A	1245	1239	8.07
18	A	1216	1210	4.32
19	A	1159	1152	19.32
20	A	1094	1088	3.22
21	A	1069	1063	2.72
22	A	1046	1041	1.67
23	A	979	973	0.10
24	A	927	922	11.68
25	A	813	809	8.08
26	A	792	787	17.15
27	A	616	613	28.40
28	A	573	570	81.12
29	A	452	450	2.25
30	A	352	351	3.17
31	A	268	266	0.32
32	A	237	236	0.29
33	A	204	203	3.66
34	A	180	179	6.70
35	A	108	107	5.02
36	A	101	100	2.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.754	0.993	1.515
H2	-1.109	-1.824	-0.242
H3	-0.926	-0.976	1.356
C4	-0.952	-0.869	0.267
H5	0.180	0.033	-1.369
Cl6	1.726	-1.336	-0.029
C7	0.234	-0.086	-0.281
C8	0.561	1.221	0.453
H9	2.666	1.369	-0.136
H10	1.944	2.919	0.396
H11	1.547	2.257	-1.216
C12	1.758	1.991	-0.167
H13	-0.353	1.840	0.401
Cl14	-2.568	0.151	-0.108

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8066	2.5926	2.8172	3.0929	2.9583	2.1577	1.1031	2.5540	2.5259	3.1123	2.1980	1.7842	3.7914
H2	3.8066		1.8186	1.0931	2.5255	2.8841	2.1968	3.5414	4.9455	5.6768	4.9659	4.7724	3.7965	2.4593
H3	2.5926	1.8186		1.0944	3.1088	3.0134	2.1942	2.8019	4.5418	4.9325	4.8150	4.2803	3.0281	2.4713
C4	2.8172	1.0931	1.0944		2.1846	2.7348	1.5236	2.5873	4.2741	4.7709	4.2691	3.9642	2.7786	1.9470
H5	3.0929	2.5255	3.1088	2.1846		2.4617	1.0963	2.2079	3.0800	3.8155	2.6156	2.7872	2.5855	3.0254
Cl6	2.9583	2.8841	3.0134	2.7348	2.4617		1.9629	2.8507	2.8664	4.2825	3.7890	3.3300	3.8206	4.5445
C7	2.1577	2.1968	2.1942	1.5236	1.0963	1.9629		1.5333	2.8378	3.5231	2.8444	2.5782	2.1257	2.8168
C8	1.1031	3.5414	2.8019	2.5873	2.2079	2.8507	1.5333		2.1908	2.1912	2.1984	1.5522	1.1054	3.3536
H9	2.5540	4.9455	4.5418	4.2741	3.0800	2.8664	2.8378	2.1908		1.7908	1.7908	1.1005	3.1022	5.3735
H10	2.5259	5.6768	4.9325	4.7709	3.8155	4.2825	3.5231	2.1912	1.7908		1.7873	1.1017	2.5376	5.3170
H11	3.1123	4.9659	4.8150	4.2691	2.6156	3.7890	2.8444	2.1984	1.7908	1.7873		1.1032	2.5299	4.7534
C12	2.1980	4.7724	4.2803	3.9642	2.7872	3.3300	2.5782	1.5522	1.1005	1.1017	1.1032		2.1911	4.7009
H13	1.7842	3.7965	3.0281	2.7786	2.5855	3.8206	2.1257	1.1054	3.1022	2.5376	2.5299	2.1911		2.8316
Cl14	3.7914	2.4593	2.4713	1.9470	3.0254	4.5445	2.8168	3.3536	5.3735	5.3170	4.7534	4.7009	2.8316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.754	H1	C8	C12	110.601
H1	C8	H13	107.776	H2	C4	H3	112.469
H2	C4	C7	113.152	H2	C4	Cl14	104.452
H3	C4	C7	112.859	H3	C4	Cl14	105.219
C4	C7	H5	111.957	C4	C7	Cl6	102.601
C4	C7	C8	115.635	H5	C7	Cl6	103.502
H5	C7	C8	113.149	Cl6	C7	C8	108.628
C7	C4	Cl14	107.888	C7	C8	C12	113.348
C7	C8	H13	106.200	C8	C12	H9	110.185
C8	C12	H10	110.150	C8	C12	H11	110.624
H9	C12	H10	108.819	H9	C12	H11	108.701
H10	C12	H11	108.309	C12	C8	H13	109.929

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

using model chemistry: BLYP/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	0.201
2	H	0.262
3	H	0.255
4	C	-0.450
5	H	0.254
6	Cl	-0.070
7	C	-0.311
8	C	-0.348
9	H	0.207
10	H	0.186
11	H	0.181
12	C	-0.525
13	H	0.226
14	Cl	-0.070

	x	y	z	Total
	0.390	0.792	0.256	0.920
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>	341.401
(<r²>)^1/2	18.477

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

using model chemistry: BLYP/3-21G

States and conformations

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