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	hartrees
Energy at 0K	-1077.667030
Energy at 298.15K	-1077.676041
Nuclear repulsion energy	355.970531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3069	1.84
2	A	3128	3016	21.47
3	A	3116	3005	23.96
4	A	3111	3000	19.25
5	A	3107	2996	2.38
6	A	3081	2971	2.70
7	A	3044	2935	34.74
8	A	3042	2934	6.08
9	A	1513	1459	8.78
10	A	1504	1450	8.65
11	A	1489	1436	4.37
12	A	1484	1431	5.03
13	A	1423	1372	4.07
14	A	1404	1353	0.30
15	A	1343	1295	7.57
16	A	1330	1282	2.06
17	A	1303	1256	12.02
18	A	1250	1205	13.24
19	A	1208	1165	12.33
20	A	1127	1086	1.04
21	A	1101	1062	1.56
22	A	1068	1030	4.35
23	A	1029	993	0.56
24	A	954	920	9.22
25	A	828	798	5.79
26	A	818	788	11.90
27	A	722	697	48.00
28	A	645	622	57.31
29	A	461	444	1.92
30	A	384	370	2.20
31	A	291	281	0.10
32	A	241	233	0.42
33	A	217	210	2.89
34	A	188	182	3.90
35	A	112	108	3.74
36	A	92	89	1.40

Atom	x (Å)	y (Å)	z (Å)
H1	0.808	0.983	1.508
H2	-1.173	-1.753	-0.185
H3	-0.986	-0.888	1.363
C4	-1.016	-0.780	0.278
H5	0.179	0.020	-1.332
Cl6	1.585	-1.373	-0.034
C7	0.255	-0.119	-0.250
C8	0.634	1.187	0.444
H9	2.746	1.292	-0.098
H10	2.028	2.846	0.352
H11	1.669	2.134	-1.226
C12	1.841	1.902	-0.169
H13	-0.246	1.839	0.385
Cl14	-2.485	0.219	-0.118

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7780	2.5960	2.8186	3.0632	2.9208	2.1471	1.0971	2.5359	2.5091	3.0882	2.1729	1.7618	3.7515
H2	3.7780		1.7830	1.0888	2.5072	2.7884	2.1710	3.5073	4.9638	5.6292	4.9260	4.7374	3.7532	2.3693
H3	2.5960	1.7830		1.0910	3.0729	2.9659	2.1758	2.7881	4.5625	4.9043	4.7835	4.2570	2.9902	2.3810
C4	2.8186	1.0888	1.0910		2.1580	2.6856	1.5262	2.5720	4.3109	4.7348	4.2374	3.9436	2.7318	1.8208
H5	3.0632	2.5072	3.0729	2.1580		2.3672	1.0928	2.1725	3.1194	3.7739	2.5881	2.7671	2.5371	2.9341
Cl6	2.9208	2.7884	2.9659	2.6856	2.3672		1.8414	2.7726	2.9077	4.2599	3.7048	3.2878	3.7213	4.3716
C7	2.1471	2.1710	2.1758	1.5262	1.0928	1.8414		1.5264	2.8672	3.5071	2.8328	2.5703	2.1185	2.7639
C8	1.0971	3.5073	2.7881	2.5720	2.1725	2.7726	1.5264		2.1835	2.1696	2.1808	1.5312	1.0968	3.3138
H9	2.5359	4.9638	4.5625	4.3109	3.1194	2.9077	2.8672	2.1835		1.7701	1.7723	1.0936	3.0802	5.3405
H10	2.5091	5.6292	4.9043	4.7348	3.7739	4.2599	3.5071	2.1696	1.7701		1.7684	1.0944	2.4878	5.2439
H11	3.0882	4.9260	4.7835	4.2374	2.5881	3.7048	2.8328	2.1808	1.7723	1.7684		1.0961	2.5199	4.7064
C12	2.1729	4.7374	4.2570	3.9436	2.7671	3.2878	2.5703	1.5312	1.0936	1.0944	1.0961		2.1605	4.6427
H13	1.7618	3.7532	2.9902	2.7318	2.5371	3.7213	2.1185	1.0968	3.0802	2.4878	2.5199	2.1605		2.8094
Cl14	3.7515	2.3693	2.3810	1.8208	2.9341	4.3716	2.7639	3.3138	5.3405	5.2439	4.7064	4.6427	2.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.746	H1	C8	C12	110.441
H1	C8	H13	106.844	H2	C4	H3	109.765
H2	C4	C7	111.130	H2	C4	Cl14	106.296
H3	C4	C7	111.390	H3	C4	Cl14	107.028
C4	C7	H5	109.863	C4	C7	Cl6	105.394
C4	C7	C8	114.819	H5	C7	Cl6	104.661
H5	C7	C8	111.006	Cl6	C7	C8	110.476
C7	C4	Cl14	111.027	C7	C8	C12	114.415
C7	C8	H13	106.574	C8	C12	H9	111.498
C8	C12	H10	110.336	C8	C12	H11	111.132
H9	C12	H10	107.993	H9	C12	H11	108.070
H10	C12	H11	107.668	C12	C8	H13	109.489

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

using model chemistry: B3LYP/6-31+G**

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	0.155
2	H	0.210
3	H	0.205
4	C	-0.459
5	H	0.199
6	Cl	-0.107
7	C	-0.042
8	C	-0.148
9	H	0.166
10	H	0.151
11	H	0.148
12	C	-0.605
13	H	0.166
14	Cl	-0.041

	x	y	z	Total
	0.335	0.718	0.273	0.838
CHELPG
AIM
ESP	0.299	0.689	0.254	0.792

	x	y	z
x	12.878	-1.024	0.109
y	-1.024	10.947	-0.126
z	0.109	-0.126	8.672

<r²>	327.798
(<r²>)^1/2	18.105

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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