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	hartrees
Energy at 0K	-1077.440566
Energy at 298.15K	-1077.449288
Nuclear repulsion energy	346.350387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3128	3.70
2	A	3074	3051	14.19
3	A	3068	3044	2.94
4	A	3065	3042	18.45
5	A	3045	3022	34.95
6	A	3003	2980	6.90
7	A	2976	2953	25.05
8	A	2963	2941	11.59
9	A	1515	1503	9.02
10	A	1506	1495	7.74
11	A	1486	1474	2.60
12	A	1481	1470	8.31
13	A	1425	1414	4.64
14	A	1382	1371	0.54
15	A	1335	1325	4.22
16	A	1300	1290	1.74
17	A	1261	1252	11.30
18	A	1219	1210	6.45
19	A	1165	1157	18.87
20	A	1107	1099	3.07
21	A	1071	1063	1.79
22	A	1055	1047	1.81
23	A	1005	998	0.15
24	A	940	933	11.44
25	A	815	809	3.62
26	A	797	791	19.12
27	A	615	610	31.89
28	A	558	554	84.36
29	A	450	447	2.75
30	A	354	351	4.20
31	A	264	262	0.55
32	A	234	232	0.45
33	A	204	202	3.76
34	A	177	175	6.67
35	A	105	105	4.48
36	A	91	90	2.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.780	1.022	1.519
H2	-1.121	-1.804	-0.207
H3	-0.957	-0.937	1.373
C4	-0.970	-0.837	0.282
H5	0.189	0.031	-1.352
Cl6	1.709	-1.369	-0.035
C7	0.239	-0.081	-0.261
C8	0.596	1.230	0.449
H9	2.716	1.393	-0.108
H10	1.959	2.940	0.363
H11	1.606	2.227	-1.233
C12	1.792	1.989	-0.170
H13	-0.311	1.864	0.400
Cl14	-2.580	0.160	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8186	2.6222	2.8369	3.0946	2.9986	2.1627	1.1051	2.5561	2.5308	3.1151	2.1937	1.7752	3.8351
H2	3.8186		1.8098	1.0942	2.5291	2.8693	2.1961	3.5476	4.9962	5.6851	4.9739	4.7833	3.8053	2.4486
H3	2.6222	1.8098		1.0961	3.1109	3.0454	2.1983	2.8213	4.5951	4.9552	4.8340	4.3012	3.0349	2.4613
C4	2.8369	1.0942	1.0961		2.1830	2.7494	1.5254	2.5982	4.3257	4.7801	4.2794	3.9772	2.7826	1.9357
H5	3.0946	2.5291	3.1109	2.1830		2.4509	1.0985	2.2023	3.1292	3.8130	2.6163	2.7935	2.5846	3.0357
Cl6	2.9986	2.8693	3.0454	2.7494	2.4509		1.9672	2.8684	2.9407	4.3340	3.7911	3.3616	3.8364	4.5548
C7	2.1627	2.1961	2.1983	1.5254	1.0985	1.9672		1.5332	2.8867	3.5319	2.8529	2.5896	2.1265	2.8337
C8	1.1051	3.5476	2.8213	2.5982	2.2023	2.8684	1.5332		2.1987	2.1887	2.2007	1.5464	1.1071	3.3987
H9	2.5561	4.9962	4.5951	4.3257	3.1292	2.9407	2.8867	2.1987		1.7852	1.7863	1.1014	3.1051	5.4384
H10	2.5308	5.6851	4.9552	4.7801	3.8130	4.3340	3.5319	2.1887	1.7852		1.7828	1.1025	2.5123	5.3445
H11	3.1151	4.9739	4.8340	4.2794	2.6163	3.7911	2.8529	2.2007	1.7863	1.7828		1.1044	2.5437	4.8006
C12	2.1937	4.7833	4.3012	3.9772	2.7935	3.3616	2.5896	1.5464	1.1014	1.1025	1.1044		2.1822	4.7399
H13	1.7752	3.8053	3.0349	2.7826	2.5846	3.8364	2.1265	1.1071	3.1051	2.5123	2.5437	2.1822		2.8845
Cl14	3.8351	2.4486	2.4613	1.9357	3.0357	4.5548	2.8337	3.3987	5.4384	5.3445	4.8006	4.7399	2.8845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	109.034	H1	C8	C12	110.543
H1	C8	H13	106.725	H2	C4	H3	111.435
H2	C4	C7	112.899	H2	C4	Cl14	104.372
H3	C4	C7	112.954	H3	C4	Cl14	105.156
C4	C7	H5	111.571	C4	C7	Cl6	103.124
C4	C7	C8	116.309	H5	C7	Cl6	102.434
H5	C7	C8	112.565	Cl6	C7	C8	109.431
C7	C4	Cl14	109.345	C7	C8	C12	114.468
C7	C8	H13	106.175	C8	C12	H9	111.164
C8	C12	H10	110.304	C8	C12	H11	111.144
H9	C12	H10	108.186	H9	C12	H11	108.155
H10	C12	H11	107.764	C12	C8	H13	109.533

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-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	H	0.138
2	H	0.203
3	H	0.195
4	C	-0.345
5	H	0.188
6	Cl	-0.086
7	C	-0.213
8	C	-0.199
9	H	0.151
10	H	0.128
11	H	0.125
12	C	-0.371
13	H	0.159
14	Cl	-0.073

	x	y	z	Total
	0.379	0.874	0.296	0.997
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>	344.631
(<r²>)^1/2	18.564

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

using model chemistry: BLYP/6-31G

States and conformations

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