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	hartrees
Energy at 0K	-618.071058
Energy at 298.15K	-618.081075
HF Energy	-618.071058
Nuclear repulsion energy	233.539850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3018	18.83
2	A	3147	3006	23.58
3	A	3140	2998	33.85
4	A	3134	2993	24.84
5	A	3117	2977	5.03
6	A	3093	2954	3.83
7	A	3062	2925	20.68
8	A	3060	2923	25.48
9	A	3049	2912	18.23
10	A	1519	1451	8.13
11	A	1513	1445	13.17
12	A	1511	1443	1.12
13	A	1494	1427	9.91
14	A	1486	1419	1.33
15	A	1432	1367	4.47
16	A	1424	1360	10.47
17	A	1413	1350	0.50
18	A	1339	1279	9.98
19	A	1332	1272	9.42
20	A	1275	1218	15.81
21	A	1194	1140	8.30
22	A	1142	1091	2.34
23	A	1108	1058	4.08
24	A	1053	1006	1.61
25	A	1021	975	8.10
26	A	988	943	7.73
27	A	868	829	8.77
28	A	813	776	11.85
29	A	633	604	23.47
30	A	469	448	1.23
31	A	395	377	2.47
32	A	333	318	1.15
33	A	260	248	0.15
34	A	253	242	0.19
35	A	221	211	0.96
36	A	125	119	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.289	1.491	-0.005
H2	-1.463	1.506	-1.082
H3	-2.238	1.298	0.496
H4	-0.930	2.476	0.302
C5	-0.255	0.441	0.353
H6	-0.114	0.407	1.433
Cl7	-0.913	-1.211	-0.069
C8	1.086	0.671	-0.331
H9	1.368	1.708	-0.122
H10	0.943	0.598	-1.413
C11	2.205	-0.258	0.122
H12	2.366	-0.177	1.200
H13	1.969	-1.297	-0.106
H14	3.141	-0.004	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0911	1.0894	1.0929	1.5164	2.1501	2.7282	2.5336	2.6692	2.7863	3.9089	4.1946	4.2897	4.6906
H2	1.0911		1.7699	1.7717	2.1570	3.0583	2.9516	2.7852	2.9966	2.5932	4.2441	4.7647	4.5380	4.8968
H3	1.0894	1.7699		1.7703	2.1650	2.4862	2.8930	3.4816	3.6813	3.7750	4.7215	4.8853	4.9798	5.6025
H4	1.0929	1.7717	1.7703		2.1448	2.4956	3.7056	2.7792	2.4603	3.1587	4.1633	4.3257	4.7763	4.8154
C5	1.5164	2.1570	2.1650	2.1448		1.0901	1.8276	1.5220	2.1127	2.1392	2.5669	2.8229	2.8600	3.5016
H6	2.1501	3.0583	2.4862	2.4956	1.0901		2.3474	2.1501	2.5118	3.0422	2.7455	2.5591	3.1011	3.7472
Cl7	2.7282	2.9516	2.8930	3.7056	1.8276	2.3474		2.7573	3.7048	2.9193	3.2654	3.6648	2.8839	4.2410
C8	2.5336	2.7852	3.4816	2.7792	1.5220	2.1501	2.7573		1.0953	1.0934	1.5230	2.1685	2.1689	2.1640
H9	2.6692	2.9966	3.6813	2.4603	2.1127	2.5118	3.7048	1.0953		1.7550	2.1499	2.5088	3.0645	2.4776
H10	2.7863	2.5932	3.7750	3.1587	2.1392	3.0422	2.9193	1.0934	1.7550		2.1632	3.0743	2.5201	2.5037
C11	3.9089	4.2441	4.7215	4.1633	2.5669	2.7455	3.2654	1.5230	2.1499	2.1632		1.0926	1.0899	1.0909
H12	4.1946	4.7647	4.8853	4.3257	2.8229	2.5591	3.6648	2.1685	2.5088	3.0743	1.0926		1.7660	1.7646
H13	4.2897	4.5380	4.9798	4.7763	2.8600	3.1011	2.8839	2.1689	3.0645	2.5201	1.0899	1.7660		1.7656
H14	4.6906	4.8968	5.6025	4.8154	3.5016	3.7472	4.2410	2.1640	2.4776	2.5037	1.0909	1.7646	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.077	C1	C5	Cl7	108.987
C1	C5	C8	112.991	H2	C1	H3	108.527
H2	C1	H4	108.431	H2	C1	C5	110.571
H3	C1	H4	108.430	H3	C1	C5	111.315
H4	C1	C5	109.493	C5	C8	H9	106.508
C5	C8	H10	108.647	C5	C8	C11	114.912
H6	C5	Cl7	104.263	H6	C5	C8	109.687
Cl7	C5	C8	110.475	C8	C11	H12	110.932
C8	C11	H13	111.129	C8	C11	H14	110.678
H9	C8	H10	106.623	H9	C8	C11	109.302
H10	C8	C11	110.465	H12	C11	H13	108.024
H12	C11	H14	107.833	H13	C11	H14	108.118

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.352
2	H	0.132
3	H	0.148
4	H	0.119
5	C	-0.096
6	H	0.162
7	Cl	-0.159
8	C	-0.216
9	H	0.113
10	H	0.132
11	C	-0.354
12	H	0.111
13	H	0.131
14	H	0.129

	x	y	z	Total
	0.878	2.122	0.383	2.328
CHELPG
AIM
ESP

	x	y	z
x	9.227	0.234	0.062
y	0.234	9.585	0.172
z	0.062	0.172	7.511

<r²>	181.766
(<r²>)^1/2	13.482

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

using model chemistry: wB97X-D/TZVP

States and conformations

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