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	hartrees
Energy at 0K	-1065.748460
Energy at 298.15K	-1065.757130
Nuclear repulsion energy	351.276924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3115	0.11
2	A	3486	3111	1.00
3	A	3473	3099	0.47
4	A	3448	3077	0.64
5	A	3383	3019	0.56
6	A	3349	2989	0.94
7	A	3342	2982	0.66
8	A	3319	2962	1.35
9	A	1688	1506	4.19
10	A	1679	1499	5.09
11	A	1646	1469	1.03
12	A	1611	1438	2.22
13	A	1573	1404	0.64
14	A	1511	1349	0.38
15	A	1426	1273	3.09
16	A	1409	1257	5.09
17	A	1373	1225	8.25
18	A	1321	1179	11.35
19	A	1272	1135	10.52
20	A	1197	1068	2.73
21	A	1169	1043	2.14
22	A	1134	1012	1.84
23	A	1100	982	0.41
24	A	1012	903	9.10
25	A	909	811	12.28
26	A	871	778	4.34
27	A	835	745	40.75
28	A	742	662	11.46
29	A	467	417	2.91
30	A	385	343	1.08
31	A	297	265	0.05
32	A	236	210	0.08
33	A	203	181	4.38
34	A	179	159	5.14
35	A	96	86	5.96
36	A	93	83	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.762	1.013	1.521
H2	-1.176	-1.811	-0.224
H3	-0.985	-0.961	1.363
C4	-1.026	-0.831	0.265
H5	0.185	0.014	-1.366
Cl6	1.653	-1.353	-0.026
C7	0.264	-0.132	-0.270
C8	0.589	1.214	0.449
H9	2.710	1.308	-0.105
H10	2.006	2.879	0.379
H11	1.628	2.188	-1.224
C12	1.814	1.943	-0.167
H13	-0.313	1.846	0.365
Cl14	-2.516	0.198	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8441	2.6406	2.8591	3.1084	2.9637	2.1831	1.1037	2.5537	2.5169	3.1091	2.1957	1.7854	3.7526
H2	3.8441		1.8106	1.1056	2.5474	2.8732	2.2127	3.5665	4.9841	5.7001	4.9858	4.8000	3.8038	2.4175
H3	2.6406	1.8106		1.1057	3.1249	3.0072	2.2166	2.8355	4.5770	4.9659	4.8411	4.3137	3.0540	2.4220
C4	2.8591	1.1056	1.1057		2.2007	2.7450	1.5622	2.6124	4.3205	4.7932	4.2873	3.9938	2.7727	1.8504
H5	3.1084	2.5474	3.1249	2.2007		2.4122	1.1083	2.2128	3.1040	3.8167	2.6129	2.7947	2.5691	2.9834
Cl6	2.9637	2.8732	3.0072	2.7450	2.4122		1.8651	2.8188	2.8638	4.2662	3.7381	3.3034	3.7757	4.4494
C7	2.1831	2.2127	2.2166	1.5622	1.1083	1.8651		1.5603	2.8425	3.5389	2.8556	2.5922	2.1568	2.8044
C8	1.1037	3.5665	2.8355	2.6124	2.2128	2.8188	1.5603		2.1936	2.1879	2.1978	1.5531	1.1054	3.3152
H9	2.5537	4.9841	4.5770	4.3205	3.1040	2.8638	2.8425	2.1936		1.7884	1.7879	1.1004	3.1062	5.3422
H10	2.5169	5.7001	4.9659	4.7932	3.8167	4.2662	3.5389	2.1879	1.7884		1.7863	1.1004	2.5390	5.2803
H11	3.1091	4.9858	4.8411	4.2873	2.6129	3.7381	2.8556	2.1978	1.7879	1.7863		1.1007	2.5323	4.7298
C12	2.1957	4.8000	4.3137	3.9938	2.7947	3.3034	2.5922	1.5531	1.1004	1.1004	1.1007		2.1946	4.6686
H13	1.7854	3.8038	3.0540	2.7727	2.5691	3.7757	2.1568	1.1054	3.1062	2.5390	2.5323	2.1946		2.7925
Cl14	3.7526	2.4175	2.4220	1.8504	2.9834	4.4494	2.8044	3.3152	5.3422	5.2803	4.7298	4.6686	2.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.861	H1	C8	C12	110.320
H1	C8	H13	107.840	H2	C4	H3	109.931
H2	C4	C7	110.923	H2	C4	Cl14	107.029
H3	C4	C7	111.220	H3	C4	Cl14	107.343
C4	C7	H5	109.825	C4	C7	Cl6	106.103
C4	C7	C8	113.574	H5	C7	Cl6	105.597
H5	C7	C8	110.896	Cl6	C7	C8	110.442
C7	C4	Cl14	110.245	C7	C8	C12	112.735
C7	C8	H13	106.770	C8	C12	H9	110.355
C8	C12	H10	109.909	C8	C12	H11	110.669
H9	C12	H10	108.708	H9	C12	H11	108.646
H10	C12	H11	108.501	C12	C8	H13	110.138

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

using model chemistry: B3LYP/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	0.085
2	H	0.120
3	H	0.117
4	C	-0.096
5	H	0.112
6	Cl	-0.168
7	C	-0.008
8	C	-0.127
9	H	0.087
10	H	0.081
11	H	0.077
12	C	-0.219
13	H	0.093
14	Cl	-0.154

	x	y	z	Total
	0.248	0.609	0.235	0.699
CHELPG
AIM
ESP

	x	y	z
x	6.100	-1.335	0.314
y	-1.335	4.810	-0.197
z	0.314	-0.197	3.232

<r²>	332.411
(<r²>)^1/2	18.232

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

using model chemistry: B3LYP/STO-3G

States and conformations

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