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	hartrees
Energy at 0K	-614.863175
Energy at 298.15K	-614.872878
Nuclear repulsion energy	212.910178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3032	16.29
2	A'	3035	3019	31.33
3	A'	2993	2976	16.31
4	A'	2972	2956	23.32
5	A'	2963	2946	16.42
6	A'	1538	1529	7.02
7	A'	1524	1516	2.47
8	A'	1514	1506	0.73
9	A'	1498	1490	1.21
10	A'	1425	1418	2.17
11	A'	1363	1356	2.76
12	A'	1332	1325	11.77
13	A'	1243	1236	26.56
14	A'	1101	1095	6.92
15	A'	1002	997	8.21
16	A'	970	964	6.93
17	A'	875	870	0.25
18	A'	638	634	53.94
19	A'	385	383	2.35
20	A'	306	304	6.14
21	A'	150	150	2.24
22	A"	3118	3101	12.49
23	A"	3041	3024	55.79
24	A"	3028	3011	1.00
25	A"	2988	2972	5.24
26	A"	1531	1523	7.94
27	A"	1340	1332	0.05
28	A"	1314	1307	0.69
29	A"	1225	1219	0.66
30	A"	1074	1068	0.01
31	A"	932	926	1.69
32	A"	794	789	0.00
33	A"	747	743	6.71
34	A"	241	240	0.06
35	A"	117	116	0.67
36	A"	105	104	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	-0.977	0.000
H2	0.820	-1.315	0.905
H3	0.820	-1.315	-0.905
C4	0.000	0.525	0.000
H5	-0.597	0.779	0.892
H6	-0.597	0.779	-0.892
C7	1.322	1.358	0.000
H8	1.921	1.094	-0.891
H9	1.921	1.094	0.891
C10	1.035	2.887	0.000
H11	0.456	3.173	-0.894
H12	0.456	3.173	0.894
H13	1.978	3.460	0.000
Cl14	-1.361	-1.981	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0962	1.0962	1.5324	2.1650	2.1650	2.5480	2.7752	2.7752	3.9332	4.2483	4.2483	4.7424	1.9433
H2	1.0962		1.8109	2.2087	2.5282	3.1019	2.8667	3.2003	2.6489	4.3042	4.8494	4.5031	4.9959	2.4535
H3	1.0962	1.8109		2.2087	3.1019	2.5282	2.8667	2.6489	3.2003	4.3042	4.5031	4.8494	4.9959	2.4535
C4	1.5324	2.2087	2.2087		1.1029	1.1029	1.5626	2.1926	2.1926	2.5790	2.8319	2.8319	3.5387	2.8523
H5	2.1650	2.5282	3.1019	1.1029		1.7834	2.1945	3.1015	2.5383	2.8121	3.1676	2.6161	3.8230	2.9992
H6	2.1650	3.1019	2.5282	1.1029	1.7834		2.1945	2.5383	3.1015	2.8121	2.6161	3.1676	3.8230	2.9992
C7	2.5480	2.8667	2.8667	1.5626	2.1945	2.1945		1.1053	1.1053	1.5559	2.2011	2.2011	2.2015	4.2839
H8	2.7752	3.2003	2.6489	2.1926	3.1015	2.5383	1.1053		1.7811	2.1895	2.5437	3.1074	2.5284	4.5851
H9	2.7752	2.6489	3.2003	2.1926	2.5383	3.1015	1.1053	1.7811		2.1895	3.1074	2.5437	2.5284	4.5851
C10	3.9332	4.3042	4.3042	2.5790	2.8121	2.8121	1.5559	2.1895	2.1895		1.1033	1.1033	1.1026	5.4265
H11	4.2483	4.8494	4.5031	2.8319	3.1676	2.6161	2.2011	2.5437	3.1074	1.1033		1.7885	1.7882	5.5381
H12	4.2483	4.5031	4.8494	2.8319	2.6161	3.1676	2.2011	3.1074	2.5437	1.1033	1.7885		1.7882	5.5381
H13	4.7424	4.9959	4.9959	3.5387	3.8230	3.8230	2.2015	2.5284	2.5284	1.1026	1.7882	1.7882		6.3838
Cl14	1.9433	2.4535	2.4535	2.8523	2.9992	2.9992	4.2839	4.5851	4.5851	5.4265	5.5381	5.5381	6.3838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.399	C1	C4	H6	109.399
C1	C4	C7	110.820	H2	C1	H3	111.380
H2	C1	C4	113.298	H2	C1	Cl14	104.152
H3	C1	C4	113.298	H3	C1	Cl14	104.152
C4	C1	Cl14	109.733	C4	C7	H8	109.341
C4	C7	H9	109.341	C4	C7	C10	111.585
H5	C4	H6	107.908	H5	C4	C7	109.630
H6	C4	C7	109.630	C7	C10	H11	110.583
C7	C10	H12	110.583	C7	C10	H13	110.650
H8	C7	H9	107.361	H8	C7	C10	109.558
H9	C7	C10	109.558	H11	C10	H12	108.296
H11	C10	H13	108.322	H12	C10	H13	108.322

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	-0.469
2	H	0.233
3	H	0.233
4	C	-0.338
5	H	0.200
6	H	0.200
7	C	-0.352
8	H	0.179
9	H	0.179
10	C	-0.516
11	H	0.180
12	H	0.180
13	H	0.180
14	Cl	-0.092

	x	y	z	Total
	2.301	1.937	0.000	3.008
CHELPG
AIM
ESP

<r²>	269.383
(<r²>)^1/2	16.413

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-)