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	hartrees
Energy at 0K	-618.116522
Energy at 298.15K	-618.126379
Nuclear repulsion energy	217.747787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2990	49.68
2	A'	3086	2982	25.82
3	A'	3037	2935	33.39
4	A'	3029	2927	24.64
5	A'	3014	2912	23.43
6	A'	1529	1478	8.79
7	A'	1516	1465	2.04
8	A'	1506	1455	0.60
9	A'	1501	1450	0.73
10	A'	1432	1383	2.79
11	A'	1405	1358	7.50
12	A'	1361	1315	21.29
13	A'	1286	1243	13.82
14	A'	1128	1090	3.17
15	A'	1061	1025	2.18
16	A'	1026	992	4.86
17	A'	910	879	0.56
18	A'	722	697	54.12
19	A'	398	385	1.40
20	A'	329	318	3.45
21	A'	158	153	1.72
22	A"	3142	3036	23.47
23	A"	3091	2987	70.21
24	A"	3072	2969	9.87
25	A"	3036	2933	8.60
26	A"	1521	1469	9.29
27	A"	1347	1301	0.07
28	A"	1326	1281	1.60
29	A"	1243	1201	0.81
30	A"	1120	1083	0.98
31	A"	944	912	1.43
32	A"	799	773	0.02
33	A"	747	721	4.48
34	A"	254	245	0.05
35	A"	112	108	0.03
36	A"	109	105	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.199	-0.988	0.000
H2	0.731	-1.331	0.887
H3	0.731	-1.331	-0.887
C4	0.000	0.518	0.000
H5	-0.589	0.804	0.877
H6	-0.589	0.804	-0.877
C7	1.337	1.271	0.000
H8	1.926	0.972	-0.876
H9	1.926	0.972	0.876
C10	1.159	2.790	0.000
H11	0.606	3.127	-0.882
H12	0.606	3.127	0.882
H13	2.124	3.303	0.000
Cl14	-1.391	-1.882	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0895	1.0895	1.5190	2.1457	2.1457	2.5297	2.7563	2.7563	3.8986	4.2284	4.2284	4.7035	1.8232
H2	1.0895		1.7733	2.1765	2.5103	3.0681	2.8143	3.1369	2.5949	4.2369	4.7974	4.4594	4.9192	2.3648
H3	1.0895	1.7733		2.1765	3.0681	2.5103	2.8143	2.5949	3.1369	4.2369	4.4594	4.7974	4.9192	2.3648
C4	1.5190	2.1765	2.1765		1.0951	1.0951	1.5348	2.1645	2.1645	2.5510	2.8203	2.8203	3.5029	2.7730
H5	2.1457	2.5103	3.0681	1.0951		1.7549	2.1679	3.0711	2.5213	2.7874	3.1498	2.6123	3.7917	2.9368
H6	2.1457	3.0681	2.5103	1.0951	1.7549		2.1679	2.5213	3.0711	2.7874	2.6123	3.1498	3.7917	2.9368
C7	2.5297	2.8143	2.8143	1.5348	2.1679	2.1679		1.0969	1.0969	1.5301	2.1815	2.1815	2.1794	4.1687
H8	2.7563	3.1369	2.5949	2.1645	3.0711	2.5213	1.0969		1.7521	2.1589	2.5267	3.0784	2.4976	4.4627
H9	2.7563	2.5949	3.1369	2.1645	2.5213	3.0711	1.0969	1.7521		2.1589	3.0784	2.5267	2.4976	4.4627
C10	3.8986	4.2369	4.2369	2.5510	2.7874	2.7874	1.5301	2.1589	2.1589		1.0942	1.0942	1.0932	5.3220
H11	4.2284	4.7974	4.4594	2.8203	3.1498	2.6123	2.1815	2.5267	3.0784	1.0942		1.7648	1.7646	5.4635
H12	4.2284	4.4594	4.7974	2.8203	2.6123	3.1498	2.1815	3.0784	2.5267	1.0942	1.7648		1.7646	5.4635
H13	4.7035	4.9192	4.9192	3.5029	3.7917	3.7917	2.1794	2.4976	2.4976	1.0932	1.7646	1.7646		6.2636
Cl14	1.8232	2.3648	2.3648	2.7730	2.9368	2.9368	4.1687	4.4627	4.4627	5.3220	5.4635	5.4635	6.2636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.258	C1	C4	H6	109.258
C1	C4	C7	111.862	H2	C1	H3	108.946
H2	C1	C4	112.057	H2	C1	Cl14	105.793
H3	C1	C4	112.057	H3	C1	Cl14	105.793
C4	C1	Cl14	111.812	C4	C7	H8	109.546
C4	C7	H9	109.546	C4	C7	C10	112.671
H5	C4	H6	106.496	H5	C4	C7	109.909
H6	C4	C7	109.909	C7	C10	H11	111.379
C7	C10	H12	111.379	C7	C10	H13	111.270
H8	C7	H9	106.004	H8	C7	C10	109.428
H9	C7	C10	109.428	H11	C10	H12	107.503
H11	C10	H13	107.553	H12	C10	H13	107.553

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.472	-0.279
2	H	0.254	0.143
3	H	0.254	0.143
4	C	-0.390	0.163
5	H	0.223	-0.004
6	H	0.223	-0.004
7	C	-0.404	0.211
8	H	0.204	-0.042
9	H	0.204	-0.042
10	C	-0.612	-0.320
11	H	0.208	0.068
12	H	0.208	0.068
13	H	0.212	0.084
14	Cl	-0.112	-0.187

	x	y	z	Total
	2.022	1.540	0.000	2.542
CHELPG
AIM
ESP	2.053	1.530	0.000	2.560

	x	y	z
x	9.017	1.808	0.000
y	1.808	9.629	0.000
z	0.000	0.000	6.797

<r²>	259.918
(<r²>)^1/2	16.122

All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)