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	hartrees
Energy at 0K	-616.228983
Energy at 298.15K	-616.239175
Nuclear repulsion energy	233.797331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2961	36.19
2	A	3262	2954	39.74
3	A	3252	2944	29.39
4	A	3238	2932	9.51
5	A	3232	2927	34.28
6	A	3206	2903	5.58
7	A	3176	2875	29.81
8	A	3171	2872	31.90
9	A	3160	2861	19.80
10	A	1624	1471	4.04
11	A	1616	1463	6.71
12	A	1614	1461	0.70
13	A	1607	1455	5.04
14	A	1597	1446	0.52
15	A	1544	1398	1.22
16	A	1541	1396	4.17
17	A	1521	1377	0.09
18	A	1440	1304	10.79
19	A	1429	1294	19.06
20	A	1371	1242	19.26
21	A	1275	1154	7.74
22	A	1210	1096	1.89
23	A	1186	1074	4.87
24	A	1097	993	2.36
25	A	1085	983	6.02
26	A	1038	940	6.17
27	A	908	822	12.06
28	A	855	774	11.28
29	A	655	593	37.40
30	A	487	441	1.69
31	A	414	375	3.08
32	A	350	317	1.41
33	A	272	246	0.18
34	A	250	226	0.08
35	A	231	209	1.07
36	A	119	107	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	1.472	-0.006
H2	-1.485	1.489	-1.076
H3	-2.253	1.261	0.490
H4	-0.972	2.456	0.305
C5	-0.261	0.436	0.356
H6	-0.128	0.399	1.428
Cl7	-0.897	-1.212	-0.069
C8	1.079	0.680	-0.330
H9	1.351	1.713	-0.118
H10	0.941	0.607	-1.405
C11	2.210	-0.240	0.122
H12	2.367	-0.166	1.195
H13	1.999	-1.275	-0.117
H14	3.138	0.037	-0.369

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0845	1.0831	1.0869	1.5199	2.1475	2.7165	2.5400	2.6775	2.7908	3.9185	4.2036	4.3040	4.6901
H2	1.0845		1.7592	1.7624	2.1583	3.0502	2.9420	2.7899	3.0020	2.6026	4.2516	4.7687	4.5495	4.8966
H3	1.0831	1.7592		1.7612	2.1599	2.4774	2.8751	3.4795	3.6826	3.7711	4.7223	4.8865	4.9872	5.5936
H4	1.0869	1.7624	1.7612		2.1421	2.4910	3.6877	2.7860	2.4756	3.1630	4.1740	4.3382	4.7877	4.8158
C5	1.5199	2.1583	2.1599	2.1421		1.0815	1.8167	1.5247	2.1105	2.1391	2.5721	2.8241	2.8734	3.4977
H6	2.1475	3.0502	2.4774	2.4910	1.0815		2.3302	2.1511	2.5112	3.0357	2.7530	2.5691	3.1163	3.7448
Cl7	2.7165	2.9420	2.8751	3.6877	1.8167	2.3302		2.7479	3.6893	2.9106	3.2611	3.6535	2.8968	4.2341
C8	2.5400	2.7899	3.4795	2.7860	1.5247	2.1511	2.7479		1.0889	1.0863	1.5264	2.1688	2.1713	2.1573
H9	2.6775	3.0020	3.6826	2.4756	2.1105	2.5112	3.6893	1.0889		1.7457	2.1463	2.5077	3.0571	2.4619
H10	2.7908	2.6026	3.7711	3.1630	2.1391	3.0357	2.9106	1.0863	1.7457		2.1583	3.0648	2.5140	2.4945
C11	3.9185	4.2516	4.7223	4.1740	2.5721	2.7530	3.2611	1.5264	2.1463	2.1583		1.0869	1.0834	1.0855
H12	4.2036	4.7687	4.8865	4.3382	2.8241	2.5691	3.6535	2.1688	2.5077	3.0648	1.0869		1.7565	1.7549
H13	4.3040	4.5495	4.9872	4.7877	2.8734	3.1163	2.8968	2.1713	3.0571	2.5140	1.0834	1.7565		1.7558
H14	4.6901	4.8966	5.5936	4.8158	3.4977	3.7448	4.2341	2.1573	2.4619	2.4945	1.0855	1.7549	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.136	C1	C5	Cl7	108.678
C1	C5	C8	113.080	H2	C1	H3	108.503
H2	C1	H4	108.511	H2	C1	C5	110.817
H3	C1	H4	108.514	H3	C1	C5	111.037
H4	C1	C5	109.391	C5	C8	H9	106.517
C5	C8	H10	108.863	C5	C8	C11	114.922
H6	C5	Cl7	104.133	H6	C5	C8	110.090
Cl7	C5	C8	110.339	C8	C11	H12	111.063
C8	C11	H13	111.475	C8	C11	H14	110.231
H9	C8	H10	106.751	H9	C8	C11	109.156
H10	C8	C11	110.265	H12	C11	H13	108.063
H12	C11	H14	107.774	H13	C11	H14	108.102

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: HF/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	-0.406
2	H	0.153
3	H	0.158
4	H	0.141
5	C	-0.052
6	H	0.163
7	Cl	-0.218
8	C	-0.226
9	H	0.131
10	H	0.142
11	C	-0.418
12	H	0.131
13	H	0.161
14	H	0.138

	x	y	z	Total
	0.924	2.194	0.398	2.413
CHELPG
AIM
ESP

	x	y	z
x	8.385	0.291	0.059
y	0.291	8.712	0.175
z	0.059	0.175	6.825

<r²>	181.917
(<r²>)^1/2	13.488

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)