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	hartrees
Energy at 0K	-1077.337857
Energy at 298.15K	-1077.346950
HF Energy	-1076.985571
Nuclear repulsion energy	358.909904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3056	2.12
2	A	3141	3013	18.77
3	A	3126	2999	34.93
4	A	3121	2994	6.86
5	A	3113	2987	0.32
6	A	3094	2968	2.08
7	A	3058	2934	29.70
8	A	3055	2931	4.85
9	A	1522	1460	6.81
10	A	1513	1451	6.96
11	A	1498	1437	4.45
12	A	1492	1431	4.16
13	A	1427	1369	3.42
14	A	1408	1351	0.23
15	A	1349	1294	5.40
16	A	1333	1279	1.84
17	A	1303	1250	7.85
18	A	1254	1203	8.83
19	A	1211	1162	13.07
20	A	1138	1092	0.85
21	A	1106	1061	1.38
22	A	1078	1034	3.77
23	A	1042	999	0.66
24	A	959	920	7.71
25	A	839	805	6.56
26	A	823	790	7.98
27	A	741	711	44.93
28	A	665	638	40.88
29	A	464	445	1.73
30	A	386	370	1.54
31	A	296	284	0.05
32	A	241	231	0.48
33	A	219	210	2.69
34	A	189	181	3.29
35	A	115	110	3.50
36	A	93	89	1.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.783	0.968	1.498
H2	-1.164	-1.749	-0.194
H3	-0.972	-0.893	1.351
C4	-1.006	-0.784	0.272
H5	0.175	0.019	-1.333
Cl6	1.577	-1.351	-0.031
C7	0.249	-0.119	-0.257
C8	0.614	1.177	0.440
H9	2.716	1.267	-0.091
H10	2.011	2.820	0.354
H11	1.653	2.110	-1.217
C12	1.821	1.881	-0.164
H13	-0.262	1.824	0.376
Cl14	-2.460	0.216	-0.115

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7462	2.5623	2.7880	3.0464	2.8887	2.1319	1.0913	2.5195	2.4988	3.0706	2.1620	1.7554	3.6994
H2	3.7462		1.7765	1.0830	2.4928	2.7746	2.1581	3.4821	4.9149	5.5903	4.8861	4.7002	3.7292	2.3555
H3	2.5623	1.7765		1.0852	3.0574	2.9358	2.1623	2.7626	4.5103	4.8658	4.7438	4.2186	2.9728	2.3651
C4	2.7880	1.0830	1.0852		2.1476	2.6618	1.5154	2.5493	4.2647	4.7004	4.2026	3.9100	2.7143	1.8070
H5	3.0464	2.4928	3.0574	2.1476		2.3529	1.0869	2.1622	3.0913	3.7496	2.5636	2.7468	2.5239	2.9094
Cl6	2.8887	2.7746	2.9358	2.6618	2.3529		1.8256	2.7454	2.8548	4.2103	3.6589	3.2439	3.6916	4.3317
C7	2.1319	2.1581	2.1623	1.5154	1.0869	1.8256		1.5159	2.8342	3.4802	2.8037	2.5459	2.1065	2.7336
C8	1.0913	3.4821	2.7626	2.5493	2.1622	2.7454	1.5159		2.1692	2.1578	2.1665	1.5225	1.0912	3.2689
H9	2.5195	4.9149	4.5103	4.2647	3.0913	2.8548	2.8342	2.1692		1.7624	1.7631	1.0877	3.0652	5.2818
H10	2.4988	5.5903	4.8658	4.7004	3.7496	4.2103	3.4802	2.1578	1.7624		1.7602	1.0885	2.4814	5.1954
H11	3.0706	4.8861	4.7438	4.2026	2.5636	3.6589	2.8037	2.1665	1.7631	1.7602		1.0901	2.5075	4.6608
C12	2.1620	4.7002	4.2186	3.9100	2.7468	3.2439	2.5459	1.5225	1.0877	1.0885	1.0901		2.1531	4.5946
H13	1.7554	3.7292	2.9728	2.7143	2.5239	3.6916	2.1065	1.0912	3.0652	2.4814	2.5075	2.1531		2.7680
Cl14	3.6994	2.3555	2.3651	1.8070	2.9094	4.3317	2.7336	3.2689	5.2818	5.1954	4.6608	4.5946	2.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.618	H1	C8	C12	110.525
H1	C8	H13	107.081	H2	C4	H3	110.036
H2	C4	C7	111.218	H2	C4	Cl14	106.480
H3	C4	C7	111.424	H3	C4	Cl14	107.064
C4	C7	H5	110.140	C4	C7	Cl6	105.251
C4	C7	C8	114.489	H5	C7	Cl6	104.926
H5	C7	C8	111.286	Cl6	C7	C8	110.151
C7	C4	Cl14	110.419	C7	C8	C12	113.844
C7	C8	H13	106.664	C8	C12	H9	111.321
C8	C12	H10	110.365	C8	C12	H11	110.962
H9	C12	H10	108.164	H9	C12	H11	108.107
H10	C12	H11	107.797	C12	C8	H13	109.826

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.103
2	H	0.151
3	H	0.137
4	C	-0.097
5	H	0.143
6	Cl	-0.202
7	C	-0.015
8	C	-0.156
9	H	0.113
10	H	0.108
11	H	0.094
12	C	-0.308
13	H	0.120
14	Cl	-0.191

	x	y	z
x	12.728	-0.858	0.150
y	-0.858	10.918	-0.176
z	0.150	-0.176	8.391

<r²>	322.228
(<r²>)^1/2	17.951

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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