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	hartrees
Energy at 0K	-617.712665
Energy at 298.15K	-617.722384
Nuclear repulsion energy	232.730733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3040	16.56
2	A	3052	3031	18.74
3	A	3039	3018	33.86
4	A	3037	3016	17.12
5	A	3004	2983	13.80
6	A	2985	2964	2.00
7	A	2971	2950	22.60
8	A	2968	2948	22.42
9	A	2948	2927	18.74
10	A	1455	1445	6.16
11	A	1446	1436	10.48
12	A	1444	1434	0.66
13	A	1432	1423	9.50
14	A	1418	1408	1.14
15	A	1360	1351	8.26
16	A	1357	1347	5.73
17	A	1341	1331	0.81
18	A	1279	1271	4.93
19	A	1270	1261	8.89
20	A	1213	1205	12.72
21	A	1140	1132	8.88
22	A	1099	1091	2.72
23	A	1055	1048	3.17
24	A	1015	1008	2.32
25	A	971	964	9.22
26	A	941	935	6.96
27	A	828	822	8.28
28	A	769	764	11.46
29	A	592	588	21.54
30	A	447	444	1.15
31	A	374	371	2.49
32	A	312	310	1.40
33	A	239	238	0.13
34	A	222	221	0.06
35	A	203	201	1.20
36	A	114	113	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.330	1.466	-0.009
H2	-1.501	1.479	-1.094
H3	-2.281	1.244	0.489
H4	-1.003	2.471	0.301
C5	-0.264	0.448	0.358
H6	-0.131	0.404	1.448
Cl7	-0.881	-1.227	-0.070
C8	1.077	0.698	-0.324
H9	1.349	1.745	-0.104
H10	0.932	0.637	-1.414
C11	2.205	-0.230	0.118
H12	2.382	-0.154	1.201
H13	1.965	-1.277	-0.110
H14	3.143	0.024	-0.393

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0985	1.0967	1.1009	1.5188	2.1650	2.7315	2.5457	2.6951	2.7893	3.9229	4.2265	4.2890	4.7156
H2	1.0985		1.7802	1.7829	2.1676	3.0807	2.9591	2.8010	3.0288	2.5945	4.2571	4.7964	4.5362	4.9171
H3	1.0967	1.7802		1.7822	2.1725	2.4998	2.8944	3.4978	3.7126	3.7838	4.7367	4.9197	4.9747	5.6296
H4	1.1009	1.7829	1.7822		2.1537	2.5190	3.7186	2.8030	2.4944	3.1701	4.1973	4.3760	4.7984	4.8639
C5	1.5188	2.1676	2.1725	2.1537		1.0989	1.8364	1.5244	2.1203	2.1463	2.5715	2.8413	2.8576	3.5146
H6	2.1650	3.0807	2.4998	2.5190	1.0989		2.3506	2.1641	2.5291	3.0619	2.7614	2.5854	3.1059	3.7750
Cl7	2.7315	2.9591	2.8944	3.7186	1.8364	2.3506		2.7577	3.7163	2.9281	3.2486	3.6627	2.8475	4.2271
C8	2.5457	2.8010	3.4978	2.8030	1.5244	2.1641	2.7577		1.1040	1.1015	1.5266	2.1806	2.1764	2.1750
H9	2.6951	3.0288	3.7126	2.4944	2.1203	2.5291	3.7163	1.1040		1.7659	2.1641	2.5245	3.0842	2.5029
H10	2.7893	2.5945	3.7838	3.1701	2.1463	3.0619	2.9281	1.1015	1.7659		2.1727	3.0931	2.5362	2.5119
C11	3.9229	4.2571	4.7367	4.1973	2.5715	2.7614	3.2486	1.5266	2.1641	2.1727		1.1001	1.0977	1.0983
H12	4.2265	4.7964	4.9197	4.3760	2.8413	2.5854	3.6627	2.1806	2.5245	3.0931	1.1001		1.7764	1.7752
H13	4.2890	4.5362	4.9747	4.7984	2.8576	3.1059	2.8475	2.1764	3.0842	2.5362	1.0977	1.7764		1.7776
H14	4.7156	4.9171	5.6296	4.8639	3.5146	3.7750	4.2271	2.1750	2.5029	2.5119	1.0983	1.7752	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.577	C1	C5	Cl7	108.633
C1	C5	C8	113.549	H2	C1	H3	108.378
H2	C1	H4	108.321	H2	C1	C5	110.807
H3	C1	H4	108.382	H3	C1	C5	111.305
H4	C1	C5	109.563	C5	C8	H9	106.448
C5	C8	H10	108.569	C5	C8	C11	114.884
H6	C5	Cl7	103.551	H6	C5	C8	110.114
Cl7	C5	C8	109.936	C8	C11	H12	111.193
C8	C11	H13	111.000	C8	C11	H14	110.861
H9	C8	H10	106.387	H9	C8	C11	109.658
H10	C8	C11	110.488	H12	C11	H13	107.854
H12	C11	H14	107.706	H13	C11	H14	108.083

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.262
2	H	0.103
3	H	0.110
4	H	0.091
5	C	-0.012
6	H	0.106
7	Cl	-0.185
8	C	-0.128
9	H	0.083
10	H	0.093
11	C	-0.291
12	H	0.087
13	H	0.109
14	H	0.097

	x	y	z	Total
	0.782	1.966	0.347	2.144
CHELPG
AIM
ESP

	x	y	z
x	10.249	0.073	0.040
y	0.073	10.286	0.111
z	0.040	0.111	7.937

<r²>	182.850
(<r²>)^1/2	13.522

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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