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	hartrees
Energy at 0K	-1077.636398
Energy at 298.15K	-1077.645505
Nuclear repulsion energy	359.103807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3054	2.41
2	A	3171	3018	16.37
3	A	3158	3005	29.27
4	A	3141	2988	11.39
5	A	3133	2981	1.27
6	A	3121	2970	1.39
7	A	3078	2929	28.08
8	A	3075	2926	4.99
9	A	1523	1449	8.06
10	A	1514	1440	7.69
11	A	1498	1425	5.49
12	A	1491	1419	4.96
13	A	1433	1364	3.82
14	A	1417	1348	0.66
15	A	1353	1287	4.49
16	A	1339	1274	4.15
17	A	1312	1249	8.79
18	A	1261	1200	10.95
19	A	1220	1161	11.63
20	A	1146	1091	1.27
21	A	1114	1060	1.77
22	A	1082	1029	3.69
23	A	1057	1005	1.02
24	A	961	914	11.90
25	A	849	808	8.71
26	A	825	785	7.87
27	A	760	723	57.55
28	A	678	645	38.12
29	A	466	443	2.06
30	A	390	371	1.63
31	A	300	285	0.06
32	A	244	232	0.55
33	A	221	210	2.94
34	A	191	181	3.87
35	A	117	111	3.80
36	A	97	92	1.41

Atom	x (Å)	y (Å)	z (Å)
H1	0.778	0.981	1.499
H2	-1.175	-1.746	-0.191
H3	-0.978	-0.888	1.354
C4	-1.017	-0.773	0.271
H5	0.174	0.016	-1.335
Cl6	1.563	-1.360	-0.030
C7	0.254	-0.124	-0.255
C8	0.625	1.179	0.433
H9	2.736	1.252	-0.076
H10	2.035	2.815	0.354
H11	1.689	2.099	-1.221
C12	1.842	1.872	-0.162
H13	-0.249	1.835	0.355
Cl14	-2.459	0.225	-0.115

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7559	2.5685	2.7941	3.0543	2.9042	2.1383	1.0954	2.5275	2.5014	3.0792	2.1651	1.7587	3.6956
H2	3.7559		1.7784	1.0884	2.4971	2.7701	2.1624	3.4906	4.9292	5.6041	4.9037	4.7113	3.7386	2.3540
H3	2.5685	1.7784		1.0903	3.0625	2.9320	2.1656	2.7732	4.5187	4.8778	4.7610	4.2276	2.9905	2.3649
C4	2.7941	1.0884	1.0903		2.1497	2.6631	1.5205	2.5559	4.2785	4.7113	4.2184	3.9191	2.7199	1.7962
H5	3.0543	2.4971	3.0625	2.1497		2.3510	1.0923	2.1636	3.1105	3.7616	2.5776	2.7572	2.5187	2.9102
Cl6	2.9042	2.7701	2.9320	2.6631	2.3510		1.8148	2.7463	2.8636	4.2195	3.6607	3.2473	3.6932	4.3247
C7	2.1383	2.1624	2.1656	1.5205	1.0923	1.8148		1.5194	2.8439	3.4904	2.8169	2.5529	2.1122	2.7390
C8	1.0954	3.4906	2.7732	2.5559	2.1636	2.7463	1.5194		2.1729	2.1614	2.1713	1.5220	1.0953	3.2745
H9	2.5275	4.9292	4.5187	4.2785	3.1105	2.8636	2.8439	2.1729		1.7667	1.7684	1.0919	3.0719	5.2961
H10	2.5014	5.6041	4.8778	4.7113	3.7616	4.2195	3.4904	2.1614	1.7667		1.7648	1.0921	2.4854	5.2082
H11	3.0792	4.9037	4.7610	4.2184	2.5776	3.6607	2.8169	2.1713	1.7684	1.7648		1.0938	2.5120	4.6841
C12	2.1651	4.7113	4.2276	3.9191	2.7572	3.2473	2.5529	1.5220	1.0919	1.0921	1.0938		2.1544	4.6061
H13	1.7587	3.7386	2.9905	2.7199	2.5187	3.6932	2.1122	1.0953	3.0719	2.4854	2.5120	2.1544		2.7743
Cl14	3.6956	2.3540	2.3649	1.7962	2.9102	4.3247	2.7390	3.2745	5.2961	5.2082	4.6841	4.6061	2.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.635	H1	C8	C12	110.568
H1	C8	H13	106.799	H2	C4	H3	109.423
H2	C4	C7	110.878	H2	C4	Cl14	106.800
H3	C4	C7	111.020	H3	C4	Cl14	107.496
C4	C7	H5	109.635	C4	C7	Cl6	105.628
C4	C7	C8	114.444	H5	C7	Cl6	105.214
H5	C7	C8	110.812	Cl6	C7	C8	110.593
C7	C4	Cl14	111.074	C7	C8	C12	114.148
C7	C8	H13	106.642	C8	C12	H9	111.404
C8	C12	H10	110.471	C8	C12	H11	111.157
H9	C12	H10	107.982	H9	C12	H11	108.008
H10	C12	H11	107.673	C12	C8	H13	109.726

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

using model chemistry: mPW1PW91/6-31G**

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	0.148
2	H	0.206
3	H	0.198
4	C	-0.343
5	H	0.199
6	Cl	-0.067
7	C	-0.239
8	C	-0.235
9	H	0.156
10	H	0.141
11	H	0.136
12	C	-0.401
13	H	0.165
14	Cl	-0.065

	x	y	z	Total
	0.326	0.649	0.241	0.765
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>	321.443
(<r²>)^1/2	17.929

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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