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	hartrees
Energy at 0K	-1077.643270
Energy at 298.15K	-1077.652326
Nuclear repulsion energy	369.112070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3029	0.00
2	A_g	3174	3021	0.00
3	A_g	3125	2974	0.00
4	A_g	3086	2937	0.00
5	A_g	1501	1429	0.00
6	A_g	1499	1427	0.00
7	A_g	1426	1357	0.00
8	A_g	1399	1332	0.00
9	A_g	1295	1233	0.00
10	A_g	1190	1133	0.00
11	A_g	1154	1099	0.00
12	A_g	1041	991	0.00
13	A_g	864	823	0.00
14	A_g	715	681	0.00
15	A_g	483	460	0.00
16	A_g	349	332	0.00
17	A_g	286	272	0.00
18	A_g	235	223	0.00
19	A_u	3183	3030	13.87
20	A_u	3175	3022	24.73
21	A_u	3139	2988	5.90
22	A_u	3085	2937	20.26
23	A_u	1502	1430	23.04
24	A_u	1495	1423	11.49
25	A_u	1424	1356	28.47
26	A_u	1325	1261	3.73
27	A_u	1241	1181	37.63
28	A_u	1106	1053	9.12
29	A_u	1032	982	37.85
30	A_u	986	938	16.10
31	A_u	671	639	83.49
32	A_u	362	344	3.34
33	A_u	337	321	2.79
34	A_u	249	237	3.18
35	A_u	205	195	3.16
36	A_u	68	64	3.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.953	1.186	-1.556
Cl2	0.953	-1.186	1.556
C3	-1.873	-0.438	0.405
C4	1.873	0.438	-0.405
C5	-0.655	0.392	0.051
C6	0.655	-0.392	-0.051
H7	-2.769	0.184	0.394
H8	2.769	-0.184	-0.394
H9	1.758	0.867	-1.402
H10	-1.758	-0.867	1.402
H11	-2.010	-1.251	-0.313
H12	2.010	1.251	0.313
H13	0.525	-1.217	-0.756
H14	-0.525	1.217	0.756

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3528	2.7075	3.1421	1.8173	2.7097	2.8469	4.1330	2.7344	3.6896	2.9330	3.5035	2.9320	2.3522
Cl2	4.3528		3.1421	2.7075	2.7097	1.8173	4.1330	2.8469	3.6896	2.7344	3.5035	2.9330	2.3522	2.9320
C3	2.7075	3.1421		3.9319	1.5161	2.5696	1.0909	4.7173	4.2609	1.0913	1.0928	4.2355	2.7761	2.1632
C4	3.1421	2.7075	3.9319		2.5696	1.5161	4.7173	1.0909	1.0913	4.2609	4.2355	1.0928	2.1632	2.7761
C5	1.8173	2.7097	1.5161	2.5696		1.5307	2.1515	3.5008	2.8569	2.1509	2.1606	2.8120	2.1527	1.0925
C6	2.7097	1.8173	2.5696	1.5161	1.5307		3.5008	2.1515	2.1509	2.8569	2.8120	2.1606	1.0925	2.1527
H7	2.8469	4.1330	1.0909	4.7173	2.1515	3.5008		5.6059	4.9181	1.7725	1.7711	4.8970	3.7600	2.4964
H8	4.1330	2.8469	4.7173	1.0909	3.5008	2.1515	5.6059		1.7725	4.9181	4.8970	1.7711	2.4964	3.7600
H9	2.7344	3.6896	4.2609	1.0913	2.8569	2.1509	4.9181	1.7725		4.8201	4.4575	1.7751	2.5055	3.1615
H10	3.6896	2.7344	1.0913	4.2609	2.1509	2.8569	1.7725	4.9181	4.8201		1.7751	4.4575	3.1615	2.5055
H11	2.9330	3.5035	1.0928	4.2355	2.1606	2.8120	1.7711	4.8970	4.4575	1.7751		4.7757	2.5736	3.0719
H12	3.5035	2.9330	4.2355	1.0928	2.8120	2.1606	4.8970	1.7711	1.7751	4.4575	4.7757		3.0719	2.5736
H13	2.9320	2.3522	2.7761	2.1632	2.1527	1.0925	3.7600	2.4964	2.5055	3.1615	2.5736	3.0719		3.0516
H14	2.3522	2.9320	2.1632	2.7761	1.0925	2.1527	2.4964	3.7600	3.1615	2.5055	3.0719	2.5736	3.0516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.290	Cl1	C5	C6	107.754
Cl1	C5	H14	105.132	Cl2	C6	C4	108.290
Cl2	C6	C5	107.754	Cl2	C6	H13	105.132
C3	C5	C6	114.994	C3	C5	H14	111.001
C4	C6	C5	114.994	C4	C6	H13	111.001
C5	C3	H7	110.168	C5	C3	H10	110.093
C5	C3	H11	110.775	C5	C6	H13	109.153
C6	C4	H8	110.168	C6	C4	H9	110.093
C6	C4	H12	110.775	C6	C5	H14	109.153
H7	C3	H10	108.632	H7	C3	H11	108.396
H8	C4	H9	108.632	H8	C4	H12	108.396
H9	C4	H12	108.721	H10	C3	H11	108.721

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

using model chemistry: mPW1PW91/6-31+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	Cl	-0.079
2	Cl	-0.079
3	C	-0.669
4	C	-0.669
5	C	-0.049
6	C	-0.049
7	H	0.190
8	H	0.190
9	H	0.195
10	H	0.195
11	H	0.184
12	H	0.184
13	H	0.228
14	H	0.228

	x	y	z	Total
	0.000	0.000	0.000	0.000
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>	290.991
(<r²>)^1/2	17.058

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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