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	hartrees
Energy at 0K	-1077.524478
Energy at 298.15K	-1077.533276
Nuclear repulsion energy	352.145693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3088	2.75
2	A	3048	3032	22.76
3	A	3038	3022	18.95
4	A	3032	3016	24.87
5	A	3028	3012	4.59
6	A	2998	2982	3.97
7	A	2968	2953	32.93
8	A	2962	2947	11.38
9	A	1476	1468	8.20
10	A	1467	1459	8.18
11	A	1449	1442	3.98
12	A	1444	1436	4.09
13	A	1382	1375	3.17
14	A	1358	1350	0.39
15	A	1302	1295	7.11
16	A	1287	1280	1.61
17	A	1260	1253	13.36
18	A	1208	1201	11.88
19	A	1165	1159	13.93
20	A	1085	1080	1.35
21	A	1063	1057	1.23
22	A	1031	1025	4.43
23	A	988	983	0.27
24	A	926	921	8.89
25	A	798	793	0.32
26	A	788	784	18.71
27	A	672	668	41.81
28	A	601	598	70.01
29	A	446	444	1.86
30	A	368	366	2.91
31	A	277	276	0.18
32	A	235	234	0.40
33	A	209	208	2.88
34	A	182	181	4.31
35	A	109	108	3.56
36	A	90	89	1.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.815	0.997	1.517
H2	-1.175	-1.766	-0.189
H3	-0.991	-0.897	1.373
C4	-1.016	-0.790	0.281
H5	0.184	0.022	-1.341
Cl6	1.608	-1.388	-0.034
C7	0.255	-0.112	-0.252
C8	0.639	1.202	0.447
H9	2.765	1.319	-0.101
H10	2.035	2.879	0.356
H11	1.676	2.164	-1.234
C12	1.851	1.929	-0.170
H13	-0.250	1.855	0.389
Cl14	-2.516	0.215	-0.119

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8089	2.6208	2.8412	3.0857	2.9537	2.1617	1.1042	2.5544	2.5260	3.1100	2.1889	1.7729	3.7929
H2	3.8089		1.7975	1.0956	2.5237	2.8131	2.1877	3.5359	5.0050	5.6729	4.9662	4.7764	3.7821	2.3935
H3	2.6208	1.7975		1.0978	3.0969	2.9964	2.1930	2.8138	4.6032	4.9447	4.8246	4.2949	3.0150	2.4059
C4	2.8412	1.0956	1.0978		2.1744	2.7098	1.5355	2.5942	4.3458	4.7722	4.2734	3.9768	2.7555	1.8494
H5	3.0857	2.5237	3.0969	2.1744		2.3924	1.0997	2.1901	3.1441	3.8045	2.6129	2.7912	2.5581	2.9701
Cl6	2.9537	2.8131	2.9964	2.7098	2.3924		1.8731	2.8066	2.9442	4.3058	3.7490	3.3283	3.7614	4.4258
C7	2.1617	2.1877	2.1930	1.5355	1.0997	1.8731		1.5362	2.8933	3.5332	2.8567	2.5922	2.1290	2.7933
C8	1.1042	3.5359	2.8138	2.5942	2.1901	2.8066	1.5362		2.1989	2.1846	2.1969	1.5429	1.1043	3.3538
H9	2.5544	5.0050	4.6032	4.3458	3.1441	2.9442	2.8933	2.1989		1.7819	1.7840	1.1006	3.1011	5.3956
H10	2.5260	5.6729	4.9447	4.7722	3.8045	4.3058	3.5332	2.1846	1.7819		1.7800	1.1016	2.5043	5.2954
H11	3.1100	4.9662	4.8246	4.2734	2.6129	3.7490	2.8567	2.1969	1.7840	1.7800		1.1032	2.5375	4.7559
C12	2.1889	4.7764	4.2949	3.9768	2.7912	3.3283	2.5922	1.5429	1.1006	1.1016	1.1032		2.1758	4.6924
H13	1.7729	3.7821	3.0150	2.7555	2.5581	3.7614	2.1290	1.1043	3.1011	2.5043	2.5375	2.1758		2.8435
Cl14	3.7929	2.3935	2.4059	1.8494	2.9701	4.4258	2.7933	3.3538	5.3956	5.2954	4.7559	4.6924	2.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.808	H1	C8	C12	110.464
H1	C8	H13	106.782	H2	C4	H3	110.077
H2	C4	C7	111.407	H2	C4	Cl14	105.872
H3	C4	C7	111.700	H3	C4	Cl14	106.638
C4	C7	H5	110.105	C4	C7	Cl6	104.873
C4	C7	C8	115.247	H5	C7	Cl6	104.130
H5	C7	C8	111.299	Cl6	C7	C8	110.424
C7	C4	Cl14	110.882	C7	C8	C12	114.675
C7	C8	H13	106.315	C8	C12	H9	111.472
C8	C12	H10	110.281	C8	C12	H11	111.157
H9	C12	H10	108.022	H9	C12	H11	108.094
H10	C12	H11	107.674	C12	C8	H13	109.435

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

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

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	H	0.151
2	H	0.207
3	H	0.202
4	C	-0.474
5	H	0.191
6	Cl	-0.111
7	C	-0.012
8	C	-0.121
9	H	0.165
10	H	0.149
11	H	0.147
12	C	-0.620
13	H	0.164
14	Cl	-0.037

	x	y	z	Total
	0.360	0.757	0.276	0.883
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>	334.663
(<r²>)^1/2	18.294

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

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

States and conformations

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