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	hartrees
Energy at 0K	-1077.516479
Energy at 298.15K	-1077.525325
Nuclear repulsion energy	343.899755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3073	6.96
2	A	3071	3047	17.85
3	A	3046	3023	24.78
4	A	3032	3008	17.65
5	A	3021	2998	5.06
6	A	3011	2988	3.09
7	A	2977	2954	26.17
8	A	2970	2947	0.57
9	A	1475	1464	2.44
10	A	1469	1457	2.96
11	A	1464	1452	5.01
12	A	1452	1441	0.63
13	A	1387	1377	2.50
14	A	1355	1345	9.50
15	A	1312	1302	6.16
16	A	1292	1282	9.01
17	A	1247	1238	15.47
18	A	1236	1227	34.33
19	A	1143	1134	10.68
20	A	1091	1083	9.31
21	A	1079	1071	1.50
22	A	1029	1021	3.45
23	A	987	979	14.09
24	A	933	925	2.83
25	A	880	874	7.68
26	A	766	760	7.41
27	A	697	691	40.24
28	A	569	564	35.20
29	A	425	422	4.14
30	A	390	387	7.70
31	A	325	323	5.14
32	A	248	246	0.44
33	A	232	231	0.33
34	A	147	146	2.32
35	A	114	114	1.42
36	A	75	74	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.198	1.546	-0.106
H2	-2.230	1.577	-1.206
H3	-3.215	1.366	0.268
H4	-1.862	2.531	0.260
C5	-1.230	0.464	0.385
H6	-1.239	0.409	1.484
Cl7	-1.881	-1.211	-0.137
C8	0.207	0.657	-0.135
H9	0.523	1.675	0.153
H10	0.212	0.614	-1.236
C11	1.209	-0.356	0.432
H12	1.248	-0.326	1.530
H13	0.989	-1.379	0.105
Cl14	2.919	0.015	-0.146

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1003	1.0989	1.1032	1.5323	2.1776	2.7759	2.5644	2.7366	2.8193	3.9392	4.2494	4.3306	5.3408
H2	1.1003		1.7853	1.7871	2.1838	3.0955	3.0064	2.8170	3.0723	2.6249	4.2721	4.8172	4.5625	5.4841
H3	1.0989	1.7853		1.7855	2.1833	2.5097	2.9309	3.5183	3.7529	3.8170	4.7506	4.9371	5.0235	6.2945
H4	1.1032	1.7871	1.7855		2.1648	2.5281	3.7635	2.8195	2.5363	3.1950	4.2187	4.4101	4.8412	5.4173
C5	1.5323	2.1838	2.1833	2.1648		1.1004	1.8719	1.5407	2.1437	2.1745	2.5742	2.8421	2.8983	4.2069
H6	2.1776	3.0955	2.5097	2.5281	1.1004		2.3802	2.1850	2.5460	3.0893	2.7724	2.5939	3.1722	4.4833
Cl7	2.7759	3.0064	2.9309	3.7635	1.8719	2.3802		2.8017	3.7677	2.9863	3.2562	3.6540	2.8846	4.9536
C8	2.5644	2.8170	3.5183	2.8195	1.5407	2.1850	2.8017		1.1044	1.1016	1.5336	2.1957	2.1935	2.7864
H9	2.7366	3.0723	3.7529	2.5363	2.1437	2.5460	3.7677	1.1044		1.7749	2.1622	2.5351	3.0895	2.9296
H10	2.8193	2.6249	3.8170	3.1950	2.1745	3.0893	2.9863	1.1016	1.7749		2.1724	3.0996	2.5244	2.9791
C11	3.9392	4.2721	4.7506	4.2187	2.5742	2.7724	3.2562	1.5336	2.1622	2.1724		1.0988	1.0960	1.8425
H12	4.2494	4.8172	4.9371	4.4101	2.8421	2.5939	3.6540	2.1957	2.5351	3.0996	1.0988		1.7908	2.3909
H13	4.3306	4.5625	5.0235	4.8412	2.8983	3.1722	2.8846	2.1935	3.0895	2.5244	1.0960	1.7908		2.3936
Cl14	5.3408	5.4841	6.2945	5.4173	4.2069	4.4833	4.9536	2.7864	2.9296	2.9791	1.8425	2.3909	2.3936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.538	C1	C5	Cl7	108.850
C1	C5	C8	113.120	H2	C1	H3	108.543
H2	C1	H4	108.391	H2	C1	C5	111.035
H3	C1	H4	108.353	H3	C1	C5	111.075
H4	C1	C5	109.364	C5	C8	H9	107.119
C5	C8	H10	109.641	C5	C8	C11	113.721
H6	C5	Cl7	103.344	H6	C5	C8	110.540
Cl7	C5	C8	109.989	C8	C11	H12	111.986
C8	C11	H13	111.985	C8	C11	Cl14	110.915
H9	C8	H10	107.133	H9	C8	C11	109.011
H10	C8	C11	109.969	H12	C11	H13	109.355
H12	C11	Cl14	105.975	H13	C11	Cl14	106.299

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.270
2	H	0.119
3	H	0.119
4	H	0.106
5	C	-0.151
6	H	0.134
7	Cl	-0.113
8	C	-0.122
9	H	0.114
10	H	0.123
11	C	-0.264
12	H	0.139
13	H	0.165
14	Cl	-0.099

	x	y	z	Total
	-1.409	1.818	1.036	2.523
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	379.255
(<r²>)^1/2	19.474

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)