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	hartrees
Energy at 0K	-1065.528337
Energy at 298.15K	-1065.536792
Nuclear repulsion energy	347.740925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3131	0.61
2	A	3379	3126	2.05
3	A	3366	3114	0.02
4	A	3337	3087	0.73
5	A	3273	3028	0.99
6	A	3242	3000	0.70
7	A	3233	2991	1.22
8	A	3217	2977	1.91
9	A	1645	1522	3.87
10	A	1636	1514	4.79
11	A	1600	1480	0.95
12	A	1565	1448	1.48
13	A	1525	1411	0.46
14	A	1456	1347	0.38
15	A	1378	1275	4.53
16	A	1362	1260	3.78
17	A	1325	1225	9.04
18	A	1276	1181	10.31
19	A	1226	1134	10.14
20	A	1151	1065	3.11
21	A	1126	1042	1.44
22	A	1089	1008	1.94
23	A	1050	971	0.29
24	A	976	903	8.72
25	A	868	803	15.46
26	A	842	779	2.37
27	A	785	726	38.23
28	A	703	650	14.55
29	A	451	417	2.79
30	A	370	342	1.12
31	A	283	262	0.07
32	A	229	212	0.06
33	A	193	179	4.01
34	A	172	159	5.37
35	A	93	86	5.81
36	A	90	83	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.769	1.025	1.532
H2	-1.183	-1.825	-0.232
H3	-0.992	-0.973	1.371
C4	-1.031	-0.841	0.266
H5	0.191	0.014	-1.378
Cl6	1.672	-1.367	-0.026
C7	0.267	-0.129	-0.273
C8	0.595	1.228	0.452
H9	2.731	1.327	-0.106
H10	2.020	2.908	0.383
H11	1.641	2.214	-1.233
C12	1.828	1.967	-0.169
H13	-0.316	1.863	0.367
Cl14	-2.544	0.197	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8790	2.6682	2.8852	3.1341	2.9948	2.2009	1.1118	2.5739	2.5354	3.1332	2.2134	1.7989	3.7899
H2	3.8790		1.8256	1.1135	2.5659	2.8992	2.2314	3.5984	5.0274	5.7482	5.0292	4.8423	3.8358	2.4405
H3	2.6682	1.8256		1.1136	3.1512	3.0341	2.2359	2.8642	4.6190	5.0108	4.8857	4.3547	3.0835	2.4453
C4	2.8852	1.1135	1.1136		2.2195	2.7695	1.5750	2.6375	4.3581	4.8349	4.3266	4.0304	2.7987	1.8735
H5	3.1341	2.5659	3.1512	2.2195		2.4358	1.1165	2.2328	3.1298	3.8500	2.6388	2.8204	2.5919	3.0182
Cl6	2.9948	2.8992	3.0341	2.7695	2.4358		1.8895	2.8503	2.8964	4.3093	3.7796	3.3407	3.8138	4.4979
C7	2.2009	2.2314	2.2359	1.5750	1.1165	1.8895		1.5734	2.8677	3.5681	2.8813	2.6157	2.1724	2.8337
C8	1.1118	3.5984	2.8642	2.6375	2.2328	2.8503	1.5734		2.2105	2.2045	2.2154	1.5661	1.1140	3.3512
H9	2.5739	5.0274	4.6190	4.3581	3.1298	2.8964	2.8677	2.2105		1.8015	1.8011	1.1082	3.1300	5.3945
H10	2.5354	5.7482	5.0108	4.8349	3.8500	4.3093	3.5681	2.2045	1.8015		1.7993	1.1083	2.5590	5.3310
H11	3.1332	5.0292	4.8857	4.3266	2.6388	3.7796	2.8813	2.2154	1.8011	1.7993		1.1085	2.5519	4.7784
C12	2.2134	4.8423	4.3547	4.0304	2.8204	3.3407	2.6157	1.5661	1.1082	1.1083	1.1085		2.2124	4.7165
H13	1.7989	3.8358	3.0835	2.7987	2.5919	3.8138	2.1724	1.1140	3.1300	2.5590	2.5519	2.2124		2.8225
Cl14	3.7899	2.4405	2.4453	1.8735	3.0182	4.4979	2.8337	3.3512	5.3945	5.3310	4.7784	4.7165	2.8225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.879	H1	C8	C12	110.333
H1	C8	H13	107.846	H2	C4	H3	110.117
H2	C4	C7	111.024	H2	C4	Cl14	106.800
H3	C4	C7	111.377	H3	C4	Cl14	107.133
C4	C7	H5	109.927	C4	C7	Cl6	105.785
C4	C7	C8	113.797	H5	C7	Cl6	105.343
H5	C7	C8	111.066	Cl6	C7	C8	110.461
C7	C4	Cl14	110.213	C7	C8	C12	112.844
C7	C8	H13	106.618	C8	C12	H9	110.321
C8	C12	H10	109.848	C8	C12	H11	110.685
H9	C12	H10	108.732	H9	C12	H11	108.684
H10	C12	H11	108.519	C12	C8	H13	110.136

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

using model chemistry: BLYP/STO-3G

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	0.084
2	H	0.117
3	H	0.114
4	C	-0.094
5	H	0.109
6	Cl	-0.163
7	C	-0.010
8	C	-0.124
9	H	0.085
10	H	0.079
11	H	0.075
12	C	-0.213
13	H	0.091
14	Cl	-0.150

	x	y	z	Total
	0.270	0.627	0.229	0.720
CHELPG
AIM
ESP

	x	y	z
x	6.506	-1.376	0.305
y	-1.376	5.017	-0.192
z	0.305	-0.192	3.302

<r²>	338.589
(<r²>)^1/2	18.401

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

using model chemistry: BLYP/STO-3G

States and conformations

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