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	hartrees
Energy at 0K	-1074.614922
Energy at 298.15K	-1074.623917
Nuclear repulsion energy	363.591830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3043	0.40
2	A	3062	3028	9.32
3	A	3045	3012	12.79
4	A	3010	2977	9.35
5	A	3002	2969	1.49
6	A	2989	2956	0.37
7	A	2970	2938	19.18
8	A	2952	2920	5.71
9	A	1430	1414	11.14
10	A	1418	1402	11.18
11	A	1402	1386	8.08
12	A	1393	1378	7.85
13	A	1347	1333	3.39
14	A	1340	1326	7.61
15	A	1270	1256	4.88
16	A	1256	1243	4.44
17	A	1228	1214	2.45
18	A	1188	1175	1.55
19	A	1148	1135	13.42
20	A	1123	1111	1.77
21	A	1067	1056	1.53
22	A	1048	1037	0.56
23	A	1024	1013	4.51
24	A	916	906	13.10
25	A	829	820	5.17
26	A	788	779	9.10
27	A	745	737	55.28
28	A	667	660	21.02
29	A	458	453	1.37
30	A	380	375	1.24
31	A	295	292	0.07
32	A	234	232	0.48
33	A	213	211	2.59
34	A	188	186	3.38
35	A	116	115	2.82
36	A	100	99	1.51

Atom	x (Å)	y (Å)	z (Å)
H1	0.717	0.956	1.497
H2	-1.147	-1.765	-0.222
H3	-0.939	-0.917	1.342
C4	-0.994	-0.788	0.252
H5	0.172	0.020	-1.354
Cl6	1.568	-1.316	-0.024
C7	0.246	-0.124	-0.264
C8	0.580	1.165	0.421
H9	2.677	1.208	-0.071
H10	2.001	2.793	0.371
H11	1.641	2.087	-1.217
C12	1.788	1.851	-0.152
H13	-0.314	1.807	0.335
Cl14	-2.423	0.209	-0.107

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7192	2.5049	2.7422	3.0492	2.8632	2.1187	1.1039	2.5224	2.5074	3.0812	2.1599	1.7702	3.6037
H2	3.7192		1.7911	1.0963	2.4911	2.7594	2.1527	3.4610	4.8459	5.5707	4.8578	4.6579	3.7100	2.3531
H3	2.5049	1.7911		1.0990	3.0623	2.8824	2.1474	2.7365	4.4255	4.8318	4.7144	4.1630	2.9708	2.3604
C4	2.7422	1.0963	1.0990		2.1424	2.6303	1.4982	2.5139	4.1909	4.6697	4.1672	3.8561	2.6843	1.7791
H5	3.0492	2.4911	3.0623	2.1424		2.3459	1.1016	2.1510	3.0546	3.7428	2.5395	2.7222	2.5062	2.8845
Cl6	2.8632	2.7594	2.8824	2.6303	2.3459		1.7960	2.7066	2.7569	4.1498	3.6061	3.1769	3.6634	4.2731
C7	2.1187	2.1527	2.1474	1.4982	1.1016	1.7960		1.4974	2.7786	3.4628	2.7825	2.5086	2.0981	2.6940
C8	1.1039	3.4610	2.7365	2.5139	2.1510	2.7066	1.4974		2.1541	2.1614	2.1585	1.5030	1.1039	3.1951
H9	2.5224	4.8459	4.4255	4.1909	3.0546	2.7569	2.7786	2.1541		1.7785	1.7764	1.0996	3.0765	5.1964
H10	2.5074	5.5707	4.8318	4.6697	3.7428	4.1498	3.4628	2.1614	1.7785		1.7746	1.0978	2.5157	5.1450
H11	3.0812	4.8578	4.7144	4.1672	2.5395	3.6061	2.7825	2.1585	1.7764	1.7746		1.1006	2.5115	4.6121
C12	2.1599	4.6579	4.1630	3.8561	2.7222	3.1769	2.5086	1.5030	1.0996	1.0978	1.1006		2.1578	4.5199
H13	1.7702	3.7100	2.9708	2.6843	2.5062	3.6634	2.0981	1.1039	3.0765	2.5157	2.5115	2.1578		2.6828
Cl14	3.6037	2.3531	2.3604	1.7791	2.8845	4.2731	2.6940	3.1951	5.1964	5.1450	4.6121	4.5199	2.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.126	H1	C8	C12	110.972
H1	C8	H13	106.609	H2	C4	H3	109.349
H2	C4	C7	111.199	H2	C4	Cl14	107.453
H3	C4	C7	110.607	H3	C4	Cl14	107.842
C4	C7	H5	110.054	C4	C7	Cl6	105.616
C4	C7	C8	114.114	H5	C7	Cl6	105.598
H5	C7	C8	110.790	Cl6	C7	C8	110.208
C7	C4	Cl14	110.280	C7	C8	C12	113.459
C7	C8	H13	106.541	C8	C12	H9	110.762
C8	C12	H10	111.466	C8	C12	H11	111.054
H9	C12	H10	108.065	H9	C12	H11	107.680
H10	C12	H11	107.655	C12	C8	H13	110.800

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

using model chemistry: LSDA/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	0.126
2	H	0.167
3	H	0.158
4	C	-0.195
5	H	0.165
6	Cl	-0.118
7	C	-0.131
8	C	-0.198
9	H	0.124
10	H	0.124
11	H	0.114
12	C	-0.347
13	H	0.132
14	Cl	-0.120

	x	y	z	Total
	0.240	0.543	0.182	0.621
CHELPG
AIM
ESP

	x	y	z
x	13.272	-0.699	0.112
y	-0.699	11.379	-0.163
z	0.112	-0.163	8.773

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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