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	hartrees
Energy at 0K	-1077.504472
Energy at 298.15K	-1077.513287
HF Energy	-1077.504472
Nuclear repulsion energy	352.416022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3083	5.10
2	A	3056	3032	22.70
3	A	3044	3020	22.88
4	A	3039	3014	27.68
5	A	3034	3010	2.32
6	A	3001	2977	5.09
7	A	2977	2953	26.37
8	A	2968	2944	10.71
9	A	1501	1489	6.05
10	A	1492	1480	5.45
11	A	1472	1460	2.56
12	A	1467	1455	3.30
13	A	1405	1393	1.71
14	A	1375	1364	0.26
15	A	1318	1308	7.26
16	A	1302	1292	1.70
17	A	1273	1263	14.01
18	A	1222	1212	12.27
19	A	1177	1167	14.16
20	A	1094	1086	1.95
21	A	1074	1065	1.20
22	A	1040	1031	3.63
23	A	997	989	0.27
24	A	934	927	9.09
25	A	804	797	0.38
26	A	795	788	18.43
27	A	678	672	41.23
28	A	607	602	66.47
29	A	447	444	2.02
30	A	369	366	2.78
31	A	279	276	0.17
32	A	237	235	0.50
33	A	211	209	3.13
34	A	183	182	4.50
35	A	111	110	3.74
36	A	92	91	1.40

Atom	x (Å)	y (Å)	z (Å)
H1	0.832	0.989	1.520
H2	-1.181	-1.765	-0.170
H3	-0.995	-0.885	1.377
C4	-1.029	-0.778	0.284
H5	0.176	0.024	-1.332
Cl6	1.598	-1.390	-0.037
C7	0.263	-0.125	-0.246
C8	0.646	1.196	0.451
H9	2.773	1.322	-0.103
H10	2.036	2.881	0.346
H11	1.676	2.153	-1.238
C12	1.855	1.926	-0.173
H13	-0.240	1.851	0.402
Cl14	-2.509	0.221	-0.122

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8075	2.6214	2.8490	3.0816	2.9447	2.1642	1.1040	2.5516	2.5308	3.1099	2.1882	1.7727	3.8008
H2	3.8075		1.7898	1.0969	2.5285	2.8074	2.1867	3.5343	5.0170	5.6746	4.9656	4.7789	3.7801	2.3891
H3	2.6214	1.7898		1.0987	3.0884	2.9958	2.1897	2.8072	4.6105	4.9430	4.8171	4.2923	3.0017	2.4010
C4	2.8490	1.0969	1.0987		2.1702	2.7164	1.5425	2.5947	4.3610	4.7739	4.2698	3.9798	2.7479	1.8307
H5	3.0816	2.5285	3.0884	2.1702		2.3867	1.1000	2.1850	3.1526	3.7995	2.6062	2.7887	2.5529	2.9512
Cl6	2.9447	2.8074	2.9958	2.7164	2.3867		1.8499	2.7978	2.9563	4.3099	3.7416	3.3280	3.7514	4.4116
C7	2.1642	2.1867	2.1897	1.5425	1.1000	1.8499		1.5418	2.9003	3.5396	2.8585	2.5968	2.1399	2.7963
C8	1.1040	3.5343	2.8072	2.5947	2.1850	2.7978	1.5418		2.2011	2.1869	2.1979	1.5437	1.1036	3.3514
H9	2.5516	5.0170	4.6105	4.3610	3.1526	2.9563	2.9003	2.2011		1.7812	1.7834	1.1007	3.1002	5.3948
H10	2.5308	5.6746	4.9430	4.7739	3.7995	4.3099	3.5396	2.1869	1.7812		1.7796	1.1021	2.4989	5.2866
H11	3.1099	4.9656	4.8171	4.2698	2.6062	3.7416	2.8585	2.1979	1.7834	1.7796		1.1034	2.5399	4.7423
C12	2.1882	4.7789	4.2923	3.9798	2.7887	3.3280	2.5968	1.5437	1.1007	1.1021	1.1034		2.1735	4.6847
H13	1.7727	3.7801	3.0017	2.7479	2.5529	3.7514	2.1399	1.1036	3.1002	2.4989	2.5399	2.1735		2.8421
Cl14	3.8008	2.3891	2.4010	1.8307	2.9512	4.4116	2.7963	3.3514	5.3948	5.2866	4.7423	4.6847	2.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.627	H1	C8	C12	110.369
H1	C8	H13	106.831	H2	C4	H3	109.202
H2	C4	C7	110.760	H2	C4	Cl14	106.684
H3	C4	C7	110.888	H3	C4	Cl14	107.445
C4	C7	H5	109.285	C4	C7	Cl6	106.046
C4	C7	C8	114.546	H5	C7	Cl6	105.157
H5	C7	C8	110.482	Cl6	C7	C8	110.824
C7	C4	Cl14	111.703	C7	C8	C12	114.622
C7	C8	H13	106.808	C8	C12	H9	111.588
C8	C12	H10	110.383	C8	C12	H11	111.173
H9	C12	H10	107.922	H9	C12	H11	108.025
H10	C12	H11	107.595	C12	C8	H13	109.249

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

using model chemistry: BLYP/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	0.139
2	H	0.200
3	H	0.193
4	C	-0.323
5	H	0.183
6	Cl	-0.099
7	C	-0.164
8	C	-0.216
9	H	0.157
10	H	0.138
11	H	0.135
12	C	-0.412
13	H	0.159
14	Cl	-0.089

	x	y	z	Total
	0.346	0.696	0.251	0.817
CHELPG
AIM
ESP

	x	y	z
x	11.930	-1.222	0.234
y	-1.222	9.851	-0.138
z	0.234	-0.138	7.270

<r²>	333.206
(<r²>)^1/2	18.254

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

using model chemistry: BLYP/6-31G*

States and conformations

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