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	hartrees
Energy at 0K	-617.963750
Energy at 298.15K	-617.973508
HF Energy	-617.963750
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3006	43.66
2	A'	3036	2977	31.93
3	A'	2998	2940	30.96
4	A'	2989	2930	28.57
5	A'	2972	2914	24.87
6	A'	1513	1484	3.41
7	A'	1500	1471	1.17
8	A'	1490	1461	0.74
9	A'	1487	1457	0.34
10	A'	1414	1387	1.44
11	A'	1381	1354	8.27
12	A'	1338	1312	17.90
13	A'	1261	1236	18.77
14	A'	1112	1090	2.38
15	A'	1045	1024	1.84
16	A'	1012	993	6.28
17	A'	897	880	0.75
18	A'	703	689	54.36
19	A'	394	386	1.91
20	A'	325	319	4.13
21	A'	155	152	1.68
22	A"	3098	3037	29.72
23	A"	3063	3003	59.94
24	A"	3042	2982	12.58
25	A"	3004	2945	10.54
26	A"	1504	1475	6.32
27	A"	1322	1296	0.15
28	A"	1303	1277	0.97
29	A"	1225	1201	0.46
30	A"	1100	1079	0.35
31	A"	929	910	1.21
32	A"	789	773	0.00
33	A"	739	724	4.31
34	A"	254	249	0.02
35	A"	107	105	0.36
36	A"	105	103	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.190	-0.990	0.000
H2	0.729	-1.332	0.892
H3	0.729	-1.332	-0.892
C4	0.000	0.523	0.000
H5	-0.587	0.816	0.884
H6	-0.587	0.816	-0.884
C7	1.351	1.259	0.000
H8	1.937	0.951	-0.883
H9	1.937	0.951	0.883
C10	1.184	2.784	0.000
H11	0.628	3.120	-0.889
H12	0.628	3.120	0.889
H13	2.160	3.291	0.000
Cl14	-1.407	-1.874	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0972	1.0972	1.5241	2.1551	2.1551	2.5309	2.7568	2.7568	3.9027	4.2279	4.2279	4.7126	1.8253
H2	1.0972		1.7848	2.1830	2.5183	3.0820	2.8099	3.1342	2.5831	4.2362	4.7962	4.4533	4.9211	2.3774
H3	1.0972	1.7848		2.1830	3.0820	2.5183	2.8099	2.5831	3.1342	4.2362	4.4533	4.7962	4.9211	2.3774
C4	1.5241	2.1830	2.1830		1.1011	1.1011	1.5389	2.1714	2.1714	2.5528	2.8166	2.8166	3.5114	2.7791
H5	2.1551	2.5183	3.0820	1.1011		1.7685	2.1760	3.0840	2.5275	2.7915	3.1514	2.6054	3.8019	2.9477
H6	2.1551	3.0820	2.5183	1.1011	1.7685		2.1760	2.5275	3.0840	2.7915	2.6054	3.1514	3.8019	2.9477
C7	2.5309	2.8099	2.8099	1.5389	2.1760	2.1760		1.1031	1.1031	1.5345	2.1859	2.1859	2.1873	4.1742
H8	2.7568	3.1342	2.5831	2.1714	3.0840	2.5275	1.1031		1.7655	2.1694	2.5335	3.0913	2.5109	4.4659
H9	2.7568	2.5831	3.1342	2.1714	2.5275	3.0840	1.1031	1.7655		2.1694	3.0913	2.5335	2.5109	4.4659
C10	3.9027	4.2362	4.2362	2.5528	2.7915	2.7915	1.5345	2.1694	2.1694		1.1006	1.1006	1.0997	5.3303
H11	4.2279	4.7962	4.4533	2.8166	3.1514	2.6054	2.1859	2.5335	3.0913	1.1006		1.7771	1.7789	5.4658
H12	4.2279	4.4533	4.7962	2.8166	2.6054	3.1514	2.1859	3.0913	2.5335	1.1006	1.7771		1.7789	5.4658
H13	4.7126	4.9211	4.9211	3.5114	3.8019	3.8019	2.1873	2.5109	2.5109	1.0997	1.7789	1.7789		6.2771
Cl14	1.8253	2.3774	2.3774	2.7791	2.9477	2.9477	4.1742	4.4659	4.4659	5.3303	5.4658	5.4658	6.2771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.208	C1	C4	H6	109.208
C1	C4	C7	111.828	H2	C1	H3	108.462
H2	C1	C4	111.369	H2	C1	Cl14	106.564
H3	C1	C4	111.369	H3	C1	Cl14	106.564
C4	C1	Cl14	112.246	C4	C7	H8	109.412
C4	C7	H9	109.412	C4	C7	C10	112.545
H5	C4	H6	106.725	H5	C4	C7	109.867
H6	C4	C7	109.867	C7	C10	H11	111.027
C7	C10	H12	111.027	C7	C10	H13	111.365
H8	C7	H9	106.200	H8	C7	C10	109.536
H9	C7	C10	109.536	H11	C10	H12	107.631
H11	C10	H13	107.813	H12	C10	H13	107.813

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

using model chemistry: B97D3/6-31G*

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	-0.375
2	H	0.193
3	H	0.193
4	C	-0.253
5	H	0.160
6	H	0.160
7	C	-0.269
8	H	0.143
9	H	0.143
10	C	-0.454
11	H	0.152
12	H	0.152
13	H	0.153
14	Cl	-0.097

	x	y	z	Total
	1.958	1.481	0.000	2.455
CHELPG
AIM
ESP

	x	y	z
x	8.499	1.717	0.000
y	1.717	9.146	0.000
z	0.000	0.000	6.620

<r²>	259.794
(<r²>)^1/2	16.118

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

using model chemistry: B97D3/6-31G*

States and conformations

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