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	hartrees
Energy at 0K	-1077.758731
Energy at 298.15K	-1077.767706
HF Energy	-1077.758731
Nuclear repulsion energy	366.264445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	3023	0.00
2	A_g	3125	3017	0.00
3	A_g	3097	2990	0.00
4	A_g	3053	2947	0.00
5	A_g	1497	1446	0.00
6	A_g	1497	1445	0.00
7	A_g	1424	1375	0.00
8	A_g	1400	1352	0.00
9	A_g	1281	1236	0.00
10	A_g	1181	1140	0.00
11	A_g	1137	1098	0.00
12	A_g	1032	996	0.00
13	A_g	846	817	0.00
14	A_g	684	660	0.00
15	A_g	477	461	0.00
16	A_g	339	327	0.00
17	A_g	277	267	0.00
18	A_g	230	222	0.00
19	A_u	3132	3024	18.30
20	A_u	3129	3021	29.87
21	A_u	3109	3001	4.42
22	A_u	3052	2946	18.31
23	A_u	1499	1447	18.04
24	A_u	1493	1441	10.49
25	A_u	1424	1374	21.56
26	A_u	1330	1284	2.94
27	A_u	1227	1185	39.89
28	A_u	1096	1058	12.27
29	A_u	1026	990	20.75
30	A_u	978	944	21.42
31	A_u	628	606	91.61
32	A_u	356	344	3.66
33	A_u	334	322	3.45
34	A_u	244	235	2.85
35	A_u	203	196	3.75
36	A_u	66	64	3.30

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.997	1.173	-1.570
Cl2	0.997	-1.173	1.570
C3	-1.902	-0.436	0.404
C4	1.902	0.436	-0.404
C5	-0.666	0.397	0.027
C6	0.666	-0.397	-0.027
H7	-2.794	0.190	0.414
H8	2.794	-0.190	-0.414
H9	1.772	0.880	-1.388
H10	-1.772	-0.880	1.388
H11	-2.051	-1.235	-0.324
H12	2.051	1.235	0.324
H13	0.548	-1.207	-0.747
H14	-0.548	1.207	0.747

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3971	2.7027	3.2100	1.8060	2.7585	2.8519	4.1904	2.7906	3.6825	2.9088	3.5889	2.9541	2.3602
Cl2	4.3971		3.2100	2.7027	2.7585	1.8060	4.1904	2.8519	3.6825	2.7906	3.5889	2.9088	2.3602	2.9541
C3	2.7027	3.2100		3.9854	1.5372	2.6043	1.0895	4.7728	4.2944	1.0866	1.0911	4.2924	2.8146	2.1564
C4	3.2100	2.7027	3.9854		2.6043	1.5372	4.7728	1.0895	1.0866	4.2944	4.2924	1.0911	2.1564	2.8146
C5	1.8060	2.7585	1.5372	2.6043		1.5516	2.1725	3.5369	2.8602	2.1689	2.1687	2.8590	2.1552	1.0903
C6	2.7585	1.8060	2.6043	1.5372	1.5516		3.5369	2.1725	2.1689	2.8602	2.8590	2.1687	1.0903	2.1552
H7	2.8519	4.1904	1.0895	4.7728	2.1725	3.5369		5.6613	4.9571	1.7702	1.7683	4.9571	3.8036	2.4875
H8	4.1904	2.8519	4.7728	1.0895	3.5369	2.1725	5.6613		1.7702	4.9571	4.9571	1.7683	2.4875	3.8036
H9	2.7906	3.6825	4.2944	1.0866	2.8602	2.1689	4.9571	1.7702		4.8335	4.4969	1.7700	2.5027	3.1698
H10	3.6825	2.7906	1.0866	4.2944	2.1689	2.8602	1.7702	4.9571	4.8335		1.7700	4.4969	3.1698	2.5027
H11	2.9088	3.5889	1.0911	4.2924	2.1687	2.8590	1.7683	4.9571	4.4969	1.7700		4.8320	2.6335	3.0608
H12	3.5889	2.9088	4.2924	1.0911	2.8590	2.1687	4.9571	1.7683	1.7700	4.4969	4.8320		3.0608	2.6335
H13	2.9541	2.3602	2.8146	2.1564	2.1552	1.0903	3.8036	2.4875	2.5027	3.1698	2.6335	3.0608		3.0431
H14	2.3602	2.9541	2.1564	2.8146	1.0903	2.1552	2.4875	3.8036	3.1698	2.5027	3.0608	2.6335	3.0431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.612	Cl1	C5	C6	110.256
Cl1	C5	H14	106.521	Cl2	C6	C4	107.612
Cl2	C6	C5	110.256	Cl2	C6	H13	106.521
C3	C5	C6	114.950	C3	C5	H14	109.123
C4	C6	C5	114.950	C4	C6	H13	109.123
C5	C3	H7	110.436	C5	C3	H10	110.333
C5	C3	H11	110.048	C5	C6	H13	108.057
C6	C4	H8	110.436	C6	C4	H9	110.333
C6	C4	H12	110.048	C6	C5	H14	108.057
H7	C3	H10	108.874	H7	C3	H11	108.366
H8	C4	H9	108.874	H8	C4	H12	108.366
H9	C4	H12	108.733	H10	C3	H11	108.733

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: B3LYP/TZVP

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	Cl	-0.148
2	Cl	-0.148
3	C	-0.325
4	C	-0.325
5	C	-0.106
6	C	-0.106
7	H	0.142
8	H	0.142
9	H	0.134
10	H	0.134
11	H	0.124
12	H	0.124
13	H	0.178
14	H	0.178

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.509	-0.408	0.624
y	-0.408	9.707	-2.285
z	0.624	-2.285	11.472

<r²>	295.752
(<r²>)^1/2	17.197

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)