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	hartrees
Energy at 0K	-616.266831
Energy at 298.15K	-616.276970
Nuclear repulsion energy	219.031461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2945	36.45
2	A'	3224	2929	53.85
3	A'	3178	2888	27.04
4	A'	3159	2870	23.09
5	A'	3150	2862	40.49
6	A'	1630	1481	5.17
7	A'	1617	1469	0.77
8	A'	1614	1466	1.59
9	A'	1609	1461	0.82
10	A'	1542	1401	2.95
11	A'	1529	1389	8.89
12	A'	1466	1332	21.78
13	A'	1379	1253	22.44
14	A'	1209	1099	1.81
15	A'	1128	1025	1.30
16	A'	1088	989	2.66
17	A'	967	878	0.08
18	A'	785	714	72.92
19	A'	422	384	1.29
20	A'	353	321	4.05
21	A'	168	152	1.94
22	A"	3302	3000	23.52
23	A"	3226	2931	100.61
24	A"	3212	2918	0.24
25	A"	3173	2883	10.36
26	A"	1615	1467	6.96
27	A"	1439	1307	0.01
28	A"	1418	1288	1.55
29	A"	1335	1213	0.46
30	A"	1203	1093	0.79
31	A"	1004	912	0.84
32	A"	851	773	0.01
33	A"	792	720	2.53
34	A"	264	240	0.08
35	A"	119	108	0.23
36	A"	113	103	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.185	-0.992	0.000
H2	0.709	-1.333	0.880
H3	0.709	-1.333	-0.880
C4	0.000	0.515	0.000
H5	-0.579	0.803	0.873
H6	-0.579	0.803	-0.873
C7	1.343	1.249	0.000
H8	1.921	0.948	-0.872
H9	1.921	0.948	0.872
C10	1.181	2.768	0.000
H11	0.635	3.104	-0.878
H12	0.635	3.104	0.878
H13	2.147	3.263	0.000
Cl14	-1.398	-1.856	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0796	1.0796	1.5184	2.1370	2.1370	2.5225	2.7456	2.7456	3.8896	4.2126	4.2126	4.6855	1.8037
H2	1.0796		1.7607	2.1663	2.4940	3.0486	2.8008	3.1216	2.5835	4.2209	4.7728	4.4372	4.8956	2.3426
H3	1.0796	1.7607		2.1663	3.0486	2.4940	2.8008	2.5835	3.1216	4.2209	4.4372	4.7728	4.8956	2.3426
C4	1.5184	2.1663	2.1663		1.0863	1.0863	1.5304	2.1536	2.1536	2.5436	2.8061	2.8061	3.4872	2.7525
H5	2.1370	2.4940	3.0486	1.0863		1.7456	2.1576	3.0522	2.5044	2.7787	3.1358	2.6016	3.7744	2.9156
H6	2.1370	3.0486	2.4940	1.0863	1.7456		2.1576	2.5044	3.0522	2.7787	2.6016	3.1358	3.7744	2.9156
C7	2.5225	2.8008	2.8008	1.5304	2.1576	2.1576		1.0884	1.0884	1.5275	2.1703	2.1703	2.1684	4.1418
H8	2.7456	3.1216	2.5835	2.1536	3.0522	2.5044	1.0884		1.7436	2.1492	2.5095	3.0592	2.4836	4.4318
H9	2.7456	2.5835	3.1216	2.1536	2.5044	3.0522	1.0884	1.7436		2.1492	3.0592	2.5095	2.4836	4.4318
C10	3.8896	4.2209	4.2209	2.5436	2.7787	2.7787	1.5275	2.1492	2.1492		1.0866	1.0866	1.0856	5.2944
H11	4.2126	4.7728	4.4372	2.8061	3.1358	2.6016	2.1703	2.5095	3.0592	1.0866		1.7555	1.7553	5.4315
H12	4.2126	4.4372	4.7728	2.8061	2.6016	3.1358	2.1703	3.0592	2.5095	1.0866	1.7555		1.7553	5.4315
H13	4.6855	4.8956	4.8956	3.4872	3.7744	3.7744	2.1684	2.4836	2.4836	1.0856	1.7553	1.7553		6.2266
Cl14	1.8037	2.3426	2.3426	2.7525	2.9156	2.9156	4.1418	4.4318	4.4318	5.2944	5.4315	5.4315	6.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.138	C1	C4	H6	109.138
C1	C4	C7	111.661	H2	C1	H3	109.257
H2	C1	C4	111.881	H2	C1	Cl14	105.934
H3	C1	C4	111.881	H3	C1	Cl14	105.934
C4	C1	Cl14	111.614	C4	C7	H8	109.483
C4	C7	H9	109.483	C4	C7	C10	112.569
H5	C4	H6	106.933	H5	C4	C7	109.925
H6	C4	C7	109.925	C7	C10	H11	111.121
C7	C10	H12	111.121	C7	C10	H13	111.032
H8	C7	H9	106.447	H8	C7	C10	109.336
H9	C7	C10	109.336	H11	C10	H12	107.771
H11	C10	H13	107.819	H12	C10	H13	107.819

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

using model chemistry: HF/6-311G**

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	-0.197
2	H	0.147
3	H	0.147
4	C	-0.177
5	H	0.114
6	H	0.114
7	C	-0.210
8	H	0.093
9	H	0.093
10	C	-0.232
11	H	0.090
12	H	0.090
13	H	0.096
14	Cl	-0.167

	x	y	z	Total
	2.170	1.582	0.000	2.685
CHELPG
AIM
ESP

	x	y	z
x	8.657	1.652	0.000
y	1.652	8.961	0.000
z	0.000	0.000	6.548

<r²>	257.334
(<r²>)^1/2	16.042

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

using model chemistry: HF/6-311G**

States and conformations

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