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	hartrees
Energy at 0K	-614.977431
Energy at 298.15K	-614.987178
Nuclear repulsion energy	214.770356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	3015	36.98
2	A'	3024	3005	18.03
3	A'	2987	2968	17.34
4	A'	2972	2952	22.99
5	A'	2960	2941	16.09
6	A'	1539	1529	6.44
7	A'	1526	1516	2.80
8	A'	1515	1505	0.44
9	A'	1503	1493	1.56
10	A'	1427	1418	2.24
11	A'	1360	1352	2.79
12	A'	1335	1326	13.88
13	A'	1267	1258	16.76
14	A'	1103	1095	7.44
15	A'	998	992	2.86
16	A'	964	957	6.51
17	A'	879	874	0.36
18	A'	662	658	50.68
19	A'	390	388	2.00
20	A'	315	313	4.81
21	A'	155	154	1.55
22	A"	3084	3064	18.93
23	A"	3037	3018	54.89
24	A"	3023	3003	0.15
25	A"	2985	2965	5.09
26	A"	1533	1523	7.72
27	A"	1336	1327	0.11
28	A"	1316	1307	0.59
29	A"	1232	1224	0.67
30	A"	1099	1092	0.09
31	A"	940	934	1.89
32	A"	798	793	0.00
33	A"	747	742	6.57
34	A"	249	247	0.04
35	A"	118	117	0.60
36	A"	106	105	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.220	-1.000	0.000
H2	0.751	-1.338	0.900
H3	0.751	-1.338	-0.900
C4	0.000	0.526	0.000
H5	-0.585	0.809	0.891
H6	-0.585	0.809	-0.891
C7	1.361	1.288	0.000
H8	1.946	0.993	-0.890
H9	1.946	0.993	0.890
C10	1.156	2.830	0.000
H11	0.592	3.146	-0.894
H12	0.592	3.146	0.894
H13	2.126	3.354	0.000
Cl14	-1.409	-1.908	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0984	1.0984	1.5415	2.1714	2.1714	2.5576	2.7837	2.7837	3.9435	4.2583	4.2583	4.7531	1.8645
H2	1.0984		1.8008	2.2012	2.5281	3.0987	2.8423	3.1733	2.6197	4.2833	4.8323	4.4868	4.9709	2.4084
H3	1.0984	1.8008		2.2012	3.0987	2.5281	2.8423	2.6197	3.1733	4.2833	4.4868	4.8323	4.9709	2.4084
C4	1.5415	2.2012	2.2012		1.1033	1.1033	1.5603	2.1907	2.1907	2.5785	2.8318	2.8318	3.5383	2.8122
H5	2.1714	2.5281	3.0987	1.1033		1.7828	2.1936	3.1009	2.5379	2.8127	3.1682	2.6170	3.8239	2.9760
H6	2.1714	3.0987	2.5281	1.1033	1.7828		2.1936	2.5379	3.1009	2.8127	2.6170	3.1682	3.8239	2.9760
C7	2.5576	2.8423	2.8423	1.5603	2.1936	2.1936		1.1055	1.1055	1.5557	2.2009	2.2009	2.2024	4.2299
H8	2.7837	3.1733	2.6197	2.1907	3.1009	2.5379	1.1055		1.7808	2.1891	2.5435	3.1071	2.5289	4.5243
H9	2.7837	2.6197	3.1733	2.1907	2.5379	3.1009	1.1055	1.7808		2.1891	3.1071	2.5435	2.5289	4.5243
C10	3.9435	4.2833	4.2833	2.5785	2.8127	2.8127	1.5557	2.1891	2.1891		1.1034	1.1034	1.1027	5.3882
H11	4.2583	4.8323	4.4868	2.8318	3.1682	2.6170	2.2009	2.5435	3.1071	1.1034		1.7884	1.7882	5.5093
H12	4.2583	4.4868	4.8323	2.8318	2.6170	3.1682	2.2009	3.1071	2.5435	1.1034	1.7884		1.7882	5.5093
H13	4.7531	4.9709	4.9709	3.5383	3.8239	3.8239	2.2024	2.5289	2.5289	1.1027	1.7882	1.7882		6.3392
Cl14	1.8645	2.4084	2.4084	2.8122	2.9760	2.9760	4.2299	4.5243	4.5243	5.3882	5.5093	5.5093	6.3392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.254	C1	C4	H6	109.254
C1	C4	C7	111.082	H2	C1	H3	110.110
H2	C1	C4	111.887	H2	C1	Cl14	105.831
H3	C1	C4	111.887	H3	C1	Cl14	105.831
C4	C1	Cl14	110.957	C4	C7	H8	109.343
C4	C7	H9	109.343	C4	C7	C10	111.683
H5	C4	H6	107.799	H5	C4	C7	109.693
H6	C4	C7	109.693	C7	C10	H11	110.568
C7	C10	H12	110.568	C7	C10	H13	110.732
H8	C7	H9	107.307	H8	C7	C10	109.532
H9	C7	C10	109.532	H11	C10	H12	108.275
H11	C10	H13	108.306	H12	C10	H13	108.306

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

using model chemistry: BLYP/3-21G*

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	-0.431
2	H	0.224
3	H	0.224
4	C	-0.342
5	H	0.196
6	H	0.196
7	C	-0.351
8	H	0.177
9	H	0.177
10	C	-0.516
11	H	0.179
12	H	0.179
13	H	0.179
14	Cl	-0.092

	x	y	z	Total
	1.998	1.551	0.000	2.529
CHELPG
AIM
ESP

<r²>	265.277
(<r²>)^1/2	16.287

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

using model chemistry: BLYP/3-21G*

States and conformations

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