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	hartrees
Energy at 0K	-1077.771827
Energy at 298.15K	-1077.780850
Nuclear repulsion energy	357.700638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3052	1.26
2	A	3105	3003	19.96
3	A	3094	2992	19.46
4	A	3090	2988	18.43
5	A	3084	2982	1.22
6	A	3057	2956	2.64
7	A	3030	2930	26.83
8	A	3024	2924	7.78
9	A	1510	1461	7.37
10	A	1502	1452	7.34
11	A	1488	1439	4.32
12	A	1482	1433	4.72
13	A	1420	1373	3.39
14	A	1397	1351	0.36
15	A	1341	1297	5.61
16	A	1323	1280	2.06
17	A	1294	1251	9.16
18	A	1244	1203	8.81
19	A	1201	1161	12.60
20	A	1122	1085	0.79
21	A	1096	1059	1.12
22	A	1065	1030	4.11
23	A	1025	991	0.44
24	A	951	920	7.73
25	A	825	797	4.67
26	A	816	789	11.49
27	A	723	699	44.82
28	A	647	626	50.30
29	A	461	445	1.68
30	A	383	370	1.83
31	A	292	282	0.09
32	A	240	232	0.38
33	A	217	210	2.61
34	A	188	182	3.34
35	A	111	107	3.40
36	A	92	89	1.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.817	0.970	1.505
H2	-1.173	-1.745	-0.173
H3	-0.987	-0.874	1.363
C4	-1.014	-0.773	0.282
H5	0.176	0.019	-1.323
Cl6	1.574	-1.368	-0.036
C7	0.254	-0.121	-0.247
C8	0.635	1.179	0.448
H9	2.735	1.285	-0.112
H10	2.027	2.831	0.349
H11	1.652	2.129	-1.221
C12	1.833	1.893	-0.171
H13	-0.242	1.829	0.401
Cl14	-2.471	0.220	-0.121

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7604	2.5837	2.8079	3.0515	2.9003	2.1385	1.0928	2.5283	2.5029	3.0772	2.1661	1.7541	3.7438
H2	3.7604		1.7755	1.0844	2.5006	2.7759	2.1628	3.4924	4.9446	5.6082	4.9072	4.7191	3.7373	2.3561
H3	2.5837	1.7755		1.0866	3.0609	2.9602	2.1681	2.7719	4.5490	4.8833	4.7606	4.2388	2.9645	2.3671
C4	2.8079	1.0844	1.0866		2.1493	2.6744	1.5205	2.5601	4.2945	4.7164	4.2174	3.9269	2.7169	1.8094
H5	3.0515	2.5006	3.0609	2.1493		2.3533	1.0884	2.1657	3.1011	3.7594	2.5768	2.7547	2.5346	2.9144
Cl6	2.9003	2.7759	2.9602	2.6744	2.3533		1.8287	2.7571	2.8966	4.2413	3.6928	3.2743	3.7029	4.3471
C7	2.1385	2.1628	2.1681	1.5205	1.0884	1.8287		1.5214	2.8546	3.4949	2.8220	2.5605	2.1135	2.7493
C8	1.0928	3.4924	2.7719	2.5601	2.1657	2.7571	1.5214		2.1762	2.1634	2.1730	1.5263	1.0926	3.2997
H9	2.5283	4.9446	4.5490	4.2945	3.1011	2.8966	2.8546	2.1762		1.7624	1.7643	1.0891	3.0696	5.3139
H10	2.5029	5.6082	4.8833	4.7164	3.7594	4.2413	3.4949	2.1634	1.7624		1.7608	1.0900	2.4813	5.2226
H11	3.0772	4.9072	4.7606	4.2174	2.5768	3.6928	2.8220	2.1730	1.7643	1.7608		1.0916	2.5121	4.6751
C12	2.1661	4.7191	4.2388	3.9269	2.7547	3.2743	2.5605	1.5263	1.0891	1.0900	1.0916		2.1538	4.6186
H13	1.7541	3.7373	2.9645	2.7169	2.5346	3.7029	2.1135	1.0926	3.0696	2.4813	2.5121	2.1538		2.7982
Cl14	3.7438	2.3561	2.3671	1.8094	2.9144	4.3471	2.7493	3.2997	5.3139	5.2226	4.6751	4.6186	2.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.661	H1	C8	C12	110.494
H1	C8	H13	106.765	H2	C4	H3	109.742
H2	C4	C7	111.153	H2	C4	Cl14	106.297
H3	C4	C7	111.445	H3	C4	Cl14	106.985
C4	C7	H5	109.828	C4	C7	Cl6	105.607
C4	C7	C8	114.618	H5	C7	Cl6	104.685
H5	C7	C8	111.072	Cl6	C7	C8	110.435
C7	C4	Cl14	111.008	C7	C8	C12	114.305
C7	C8	H13	106.752	C8	C12	H9	111.526
C8	C12	H10	110.453	C8	C12	H11	111.120
H9	C12	H10	107.954	H9	C12	H11	108.004
H10	C12	H11	107.634	C12	C8	H13	109.536

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.156
2	H	0.193
3	H	0.198
4	C	-0.193
5	H	0.184
6	Cl	-0.363
7	C	0.025
8	C	-0.004
9	H	0.172
10	H	0.143
11	H	0.152
12	C	-0.528
13	H	0.179
14	Cl	-0.314

	x	y	z	Total
	0.305	0.694	0.267	0.804
CHELPG
AIM
ESP

	x	y	z
x	13.957	-0.740	0.058
y	-0.740	12.039	-0.119
z	0.058	-0.119	9.668

<r²>	324.683
(<r²>)^1/2	18.019

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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