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	hartrees
Energy at 0K	-1077.547340
Energy at 298.15K	-1077.556154
Nuclear repulsion energy	352.165886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3093	4.21
2	A	3040	3045	19.23
3	A	3024	3029	41.47
4	A	3019	3024	8.08
5	A	3013	3018	0.33
6	A	2986	2991	4.35
7	A	2958	2963	25.54
8	A	2952	2956	12.30
9	A	1441	1443	5.36
10	A	1429	1432	5.66
11	A	1417	1419	2.81
12	A	1409	1411	2.31
13	A	1362	1364	1.05
14	A	1348	1350	0.24
15	A	1288	1290	5.72
16	A	1268	1270	1.90
17	A	1229	1231	9.65
18	A	1187	1189	5.93
19	A	1141	1143	17.40
20	A	1085	1086	2.09
21	A	1047	1049	1.11
22	A	1027	1028	3.00
23	A	999	1000	0.38
24	A	916	918	8.18
25	A	798	799	0.46
26	A	786	787	16.55
27	A	673	674	38.77
28	A	605	606	61.32
29	A	446	447	1.73
30	A	368	368	2.65
31	A	277	278	0.16
32	A	239	239	0.43
33	A	208	208	3.31
34	A	183	183	4.01
35	A	108	108	3.20
36	A	93	93	1.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.811	0.993	1.524
H2	-1.172	-1.775	-0.193
H3	-0.989	-0.900	1.380
C4	-1.013	-0.792	0.281
H5	0.181	0.022	-1.348
Cl6	1.613	-1.382	-0.034
C7	0.254	-0.111	-0.252
C8	0.634	1.201	0.447
H9	2.759	1.310	-0.113
H10	2.036	2.880	0.364
H11	1.661	2.174	-1.237
C12	1.842	1.929	-0.170
H13	-0.265	1.853	0.392
Cl14	-2.515	0.211	-0.119

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8128	2.6161	2.8385	3.0966	2.9518	2.1641	1.1111	2.5642	2.5319	3.1217	2.1930	1.7824	3.7906
H2	3.8128		1.8087	1.1027	2.5289	2.8170	2.1920	3.5393	4.9976	5.6812	4.9714	4.7753	3.7855	2.3984
H3	2.6161	1.8087		1.1051	3.1088	3.0010	2.1983	2.8144	4.6004	4.9478	4.8300	4.2922	3.0138	2.4100
C4	2.8385	1.1027	1.1051		2.1776	2.7103	1.5339	2.5906	4.3361	4.7740	4.2724	3.9695	2.7511	1.8490
H5	3.0966	2.5289	3.1088	2.1776		2.3974	1.1066	2.1953	3.1354	3.8139	2.6144	2.7900	2.5658	2.9692
Cl6	2.9518	2.8170	3.0010	2.7103	2.3974		1.8733	2.8046	2.9272	4.3021	3.7545	3.3219	3.7652	4.4254
C7	2.1641	2.1920	2.1983	1.5339	1.1066	1.8733		1.5349	2.8834	3.5365	2.8590	2.5867	2.1317	2.7907
C8	1.1111	3.5393	2.8144	2.5906	2.1953	2.8046	1.5349		2.2005	2.1896	2.2001	1.5396	1.1112	3.3486
H9	2.5642	4.9976	4.6004	4.3361	3.1354	2.9272	2.8834	2.2005		1.7930	1.7931	1.1076	3.1131	5.3870
H10	2.5319	5.6812	4.9478	4.7740	3.8139	4.3021	3.5365	2.1896	1.7930		1.7904	1.1083	2.5200	5.2984
H11	3.1217	4.9714	4.8300	4.2724	2.6144	3.7545	2.8590	2.2001	1.7931	1.7904		1.1102	2.5435	4.7483
C12	2.1930	4.7753	4.2922	3.9695	2.7900	3.3219	2.5867	1.5396	1.1076	1.1083	1.1102		2.1815	4.6835
H13	1.7824	3.7855	3.0138	2.7511	2.5658	3.7652	2.1317	1.1112	3.1131	2.5200	2.5435	2.1815		2.8323
Cl14	3.7906	2.3984	2.4100	1.8490	2.9692	4.4254	2.7907	3.3486	5.3870	5.2984	4.7483	4.6835	2.8323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.692	H1	C8	C12	110.609
H1	C8	H13	106.654	H2	C4	H3	110.016
H2	C4	C7	111.432	H2	C4	Cl14	105.904
H3	C4	C7	111.790	H3	C4	Cl14	106.605
C4	C7	H5	110.057	C4	C7	Cl6	104.961
C4	C7	C8	115.172	H5	C7	Cl6	104.148
H5	C7	C8	111.387	Cl6	C7	C8	110.360
C7	C4	Cl14	110.823	C7	C8	C12	114.565
C7	C8	H13	106.235	C8	C12	H9	111.409
C8	C12	H10	110.513	C8	C12	H11	111.228
H9	C12	H10	108.028	H9	C12	H11	107.899
H10	C12	H11	107.612	C12	C8	H13	109.711

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

using model chemistry: BLYP/cc-pVDZ

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	0.005
2	H	0.062
3	H	0.059
4	C	0.046
5	H	0.042
6	Cl	-0.130
7	C	-0.085
8	C	0.053
9	H	0.023
10	H	0.008
11	H	0.010
12	C	0.021
13	H	0.018
14	Cl	-0.133

	x	y	z	Total
	0.274	0.612	0.235	0.710
CHELPG
AIM
ESP

	x	y	z
x	12.329	-1.013	0.179
y	-1.013	10.322	-0.163
z	0.179	-0.163	7.650

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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