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	hartrees
Energy at 0K	-616.215159
Energy at 298.15K	-616.225294
Nuclear repulsion energy	219.117981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	2940	42.03
2	A'	3251	2935	41.23
3	A'	3199	2888	26.69
4	A'	3181	2871	24.02
5	A'	3171	2862	37.02
6	A'	1640	1480	3.34
7	A'	1627	1469	1.34
8	A'	1624	1466	1.62
9	A'	1619	1461	0.49
10	A'	1554	1403	1.71
11	A'	1539	1389	9.53
12	A'	1474	1331	20.55
13	A'	1386	1251	20.78
14	A'	1215	1097	2.06
15	A'	1131	1021	1.14
16	A'	1093	987	3.02
17	A'	971	876	0.06
18	A'	796	718	69.26
19	A'	424	383	1.47
20	A'	355	321	3.99
21	A'	170	153	1.93
22	A"	3320	2996	21.93
23	A"	3251	2935	91.07
24	A"	3238	2923	0.28
25	A"	3199	2888	11.23
26	A"	1627	1469	5.79
27	A"	1444	1304	0.09
28	A"	1425	1286	1.14
29	A"	1343	1212	0.19
30	A"	1209	1092	0.23
31	A"	1008	910	0.59
32	A"	853	770	0.00
33	A"	792	715	2.42
34	A"	265	239	0.05
35	A"	120	109	0.40
36	A"	114	103	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	-0.993	0.000
H2	0.702	-1.334	0.879
H3	0.702	-1.334	-0.879
C4	0.000	0.517	0.000
H5	-0.577	0.809	0.873
H6	-0.577	0.809	-0.873
C7	1.350	1.239	0.000
H8	1.926	0.933	-0.871
H9	1.926	0.933	0.871
C10	1.201	2.759	0.000
H11	0.659	3.100	-0.877
H12	0.659	3.100	0.877
H13	2.171	3.246	0.000
Cl14	-1.408	-1.847	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0801	1.0801	1.5197	2.1386	2.1386	2.5220	2.7444	2.7444	3.8896	4.2132	4.2132	4.6851	1.7991
H2	1.0801		1.7579	2.1662	2.4961	3.0492	2.7955	3.1148	2.5766	4.2166	4.7695	4.4344	4.8900	2.3425
H3	1.0801	1.7579		2.1662	3.0492	2.4961	2.7955	2.5766	3.1148	4.2166	4.4344	4.7695	4.8900	2.3425
C4	1.5197	2.1662	2.1662		1.0861	1.0861	1.5309	2.1542	2.1542	2.5436	2.8061	2.8061	3.4872	2.7515
H5	2.1386	2.4961	3.0492	1.0861		1.7450	2.1584	3.0527	2.5057	2.7792	3.1360	2.6024	3.7748	2.9167
H6	2.1386	3.0492	2.4961	1.0861	1.7450		2.1584	2.5057	3.0527	2.7792	2.6024	3.1360	3.7748	2.9167
C7	2.5220	2.7955	2.7955	1.5309	2.1584	2.1584		1.0882	1.0882	1.5277	2.1705	2.1705	2.1686	4.1388
H8	2.7444	3.1148	2.5766	2.1542	3.0527	2.5057	1.0882		1.7426	2.1496	2.5103	3.0593	2.4841	4.4274
H9	2.7444	2.5766	3.1148	2.1542	2.5057	3.0527	1.0882	1.7426		2.1496	3.0593	2.5103	2.4841	4.4274
C10	3.8896	4.2166	4.2166	2.5436	2.7792	2.7792	1.5277	2.1496	2.1496		1.0861	1.0861	1.0852	5.2937
H11	4.2132	4.7695	4.4344	2.8061	3.1360	2.6024	2.1705	2.5103	3.0593	1.0861		1.7545	1.7544	5.4323
H12	4.2132	4.4344	4.7695	2.8061	2.6024	3.1360	2.1705	3.0593	2.5103	1.0861	1.7545		1.7544	5.4323
H13	4.6851	4.8900	4.8900	3.4872	3.7748	3.7748	2.1686	2.4841	2.4841	1.0852	1.7544	1.7544		6.2248
Cl14	1.7991	2.3425	2.3425	2.7515	2.9167	2.9167	4.1388	4.4274	4.4274	5.2937	5.4323	5.4323	6.2248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.181	C1	C4	H6	109.181
C1	C4	C7	111.522	H2	C1	H3	108.922
H2	C1	C4	111.744	H2	C1	Cl14	106.196
H3	C1	C4	111.744	H3	C1	Cl14	106.196
C4	C1	Cl14	111.728	C4	C7	H8	109.505
C4	C7	H9	109.505	C4	C7	C10	112.529
H5	C4	H6	106.906	H5	C4	C7	109.967
H6	C4	C7	109.967	C7	C10	H11	111.149
C7	C10	H12	111.149	C7	C10	H13	111.049
H8	C7	H9	106.388	H8	C7	C10	109.363
H9	C7	C10	109.363	H11	C10	H12	107.744
H11	C10	H13	107.795	H12	C10	H13	107.795

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

using model chemistry: HF/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	CHELPG
1	C	-0.292	-0.093
2	H	0.166	0.102
3	H	0.166	0.102
4	C	-0.212	0.068
5	H	0.134	0.011
6	H	0.134	0.011
7	C	-0.227	0.160
8	H	0.114	-0.034
9	H	0.114	-0.034
10	C	-0.333	-0.203
11	H	0.116	0.043
12	H	0.116	0.043
13	H	0.119	0.053
14	Cl	-0.115	-0.228

	x	y	z	Total
	2.115	1.508	0.000	2.597
CHELPG
AIM
ESP

	x	y	z
x	8.153	1.485	0.000
y	1.485	8.357	0.000
z	0.000	0.000	6.423

<r²>	256.931
(<r²>)^1/2	16.029

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

using model chemistry: HF/6-31G**

States and conformations

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