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	hartrees
Energy at 0K	-1070.714687
Energy at 298.15K	-1070.723892
HF Energy	-1070.079263
Nuclear repulsion energy	356.424837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3061	1.51
2	A	3180	3025	15.23
3	A	3163	3009	22.07
4	A	3157	3003	5.82
5	A	3147	2994	1.92
6	A	3140	2987	0.46
7	A	3096	2945	9.99
8	A	3090	2939	12.26
9	A	1608	1530	7.32
10	A	1600	1522	7.28
11	A	1577	1501	2.70
12	A	1570	1494	10.72
13	A	1497	1424	6.38
14	A	1440	1370	0.51
15	A	1405	1336	4.38
16	A	1396	1328	1.39
17	A	1364	1298	7.11
18	A	1311	1247	10.82
19	A	1265	1203	8.50
20	A	1164	1107	0.94
21	A	1148	1092	2.91
22	A	1088	1035	1.50
23	A	1017	967	1.02
24	A	993	945	9.97
25	A	864	822	16.76
26	A	842	801	1.88
27	A	743	707	32.67
28	A	671	638	39.55
29	A	477	454	1.69
30	A	395	376	1.13
31	A	303	289	0.07
32	A	248	236	0.62
33	A	230	219	2.39
34	A	196	186	3.58
35	A	121	115	4.05
36	A	103	98	1.49

Atom	x (Å)	y (Å)	z (Å)
H1	0.774	0.968	1.506
H2	-1.176	-1.773	-0.205
H3	-0.966	-0.914	1.352
C4	-1.021	-0.804	0.269
H5	0.169	0.022	-1.348
Cl6	1.600	-1.347	-0.028
C7	0.252	-0.129	-0.269
C8	0.601	1.186	0.445
H9	2.720	1.259	-0.084
H10	2.026	2.835	0.363
H11	1.657	2.122	-1.222
C12	1.834	1.895	-0.165
H13	-0.277	1.837	0.368
Cl14	-2.478	0.216	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7741	2.5676	2.8093	3.0672	2.8982	2.1516	1.0966	2.5300	2.5216	3.0912	2.1851	1.7761	3.7100
H2	3.7741		1.7907	1.0897	2.5174	2.8142	2.1784	3.5123	4.9380	5.6397	4.9225	4.7448	3.7647	2.3792
H3	2.5676	1.7907		1.0907	3.0748	2.9459	2.1745	2.7726	4.5132	4.8971	4.7669	4.2460	3.0023	2.3900
C4	2.8093	1.0897	1.0907		2.1702	2.6930	1.5376	2.5731	4.2860	4.7465	4.2369	3.9520	2.7459	1.8195
H5	3.0672	2.5174	3.0748	2.1702		2.3803	1.0924	2.1812	3.1039	3.7799	2.5768	2.7712	2.5377	2.9270
Cl6	2.8982	2.8142	2.9459	2.6930	2.3803		1.8328	2.7638	2.8372	4.2217	3.6691	3.2534	3.7180	4.3686
C7	2.1516	2.1784	2.1745	1.5376	1.0924	1.8328		1.5370	2.8374	3.5116	2.8194	2.5709	2.1342	2.7564
C8	1.0966	3.5123	2.7726	2.5731	2.1812	2.7638	1.5370		2.1848	2.1806	2.1844	1.5473	1.0963	3.2765
H9	2.5300	4.9380	4.5132	4.2860	3.1039	2.8372	2.8374	2.1848		1.7785	1.7797	1.0933	3.0851	5.3014
H10	2.5216	5.6397	4.8971	4.7465	3.7799	4.2217	3.5116	2.1806	1.7785		1.7769	1.0948	2.5095	5.2318
H11	3.0912	4.9225	4.7669	4.2369	2.5768	3.6691	2.8194	2.1844	1.7797	1.7769		1.0957	2.5201	4.6864
C12	2.1851	4.7448	4.2460	3.9520	2.7712	3.2534	2.5709	1.5473	1.0933	1.0948	1.0957		2.1776	4.6274
H13	1.7761	3.7647	3.0023	2.7459	2.5377	3.7180	2.1342	1.0963	3.0851	2.5095	2.5201	2.1776		2.7761
Cl14	3.7100	2.3792	2.3900	1.8195	2.9270	4.3686	2.7564	3.2765	5.3014	5.2318	4.6864	4.6274	2.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.412	H1	C8	C12	110.316
H1	C8	H13	108.185	H2	C4	H3	110.422
H2	C4	C7	110.869	H2	C4	Cl14	107.049
H3	C4	C7	110.506	H3	C4	Cl14	107.784
C4	C7	H5	110.060	C4	C7	Cl6	105.742
C4	C7	C8	113.626	H5	C7	Cl6	106.148
H5	C7	C8	110.976	Cl6	C7	C8	109.897
C7	C4	Cl14	110.104	C7	C8	C12	112.933
C7	C8	H13	107.093	C8	C12	H9	110.481
C8	C12	H10	110.065	C8	C12	H11	110.313
H9	C12	H10	108.740	H9	C12	H11	108.775
H10	C12	H11	108.415	C12	C8	H13	109.745

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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