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	hartrees
Energy at 0K	-618.066149
Energy at 298.15K	-618.076003
Nuclear repulsion energy	217.621013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2995	35.85
2	A'	3092	2971	24.45
3	A'	3049	2930	28.27
4	A'	3042	2923	20.45
5	A'	3025	2906	20.78
6	A'	1527	1467	3.74
7	A'	1514	1454	1.18
8	A'	1505	1446	1.00
9	A'	1502	1443	0.38
10	A'	1431	1375	1.27
11	A'	1405	1350	7.80
12	A'	1355	1301	16.35
13	A'	1275	1225	18.63
14	A'	1127	1083	2.21
15	A'	1062	1021	1.61
16	A'	1028	987	5.21
17	A'	910	874	0.68
18	A'	730	701	51.00
19	A'	396	381	1.70
20	A'	330	317	3.52
21	A'	158	151	1.65
22	A"	3153	3029	19.37
23	A"	3112	2990	51.03
24	A"	3091	2970	12.26
25	A"	3055	2935	9.26
26	A"	1516	1456	6.09
27	A"	1336	1283	0.14
28	A"	1316	1264	0.83
29	A"	1239	1191	0.37
30	A"	1111	1068	0.28
31	A"	938	901	1.08
32	A"	797	766	0.00
33	A"	748	719	4.10
34	A"	256	246	0.03
35	A"	115	110	0.46
36	A"	109	105	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.192	-0.990	0.000
H2	0.728	-1.331	0.888
H3	0.728	-1.331	-0.888
C4	0.000	0.520	0.000
H5	-0.588	0.809	0.879
H6	-0.588	0.809	-0.879
C7	1.343	1.265	0.000
H8	1.930	0.962	-0.878
H9	1.930	0.962	0.878
C10	1.173	2.787	0.000
H11	0.620	3.124	-0.884
H12	0.620	3.124	0.884
H13	2.142	3.294	0.000
Cl14	-1.398	-1.877	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0919	1.0919	1.5218	2.1488	2.1488	2.5318	2.7569	2.7569	3.9021	4.2295	4.2295	4.7073	1.8209
H2	1.0919		1.7755	2.1783	2.5125	3.0717	2.8121	3.1339	2.5893	4.2364	4.7960	4.4567	4.9180	2.3678
H3	1.0919	1.7755		2.1783	3.0717	2.5125	2.8121	2.5893	3.1339	4.2364	4.4567	4.7960	4.9180	2.3678
C4	1.5218	2.1783	2.1783		1.0965	1.0965	1.5360	2.1655	2.1655	2.5525	2.8192	2.8192	3.5054	2.7751
H5	2.1488	2.5125	3.0717	1.0965		1.7588	2.1699	3.0736	2.5217	2.7899	3.1507	2.6110	3.7950	2.9407
H6	2.1488	3.0717	2.5125	1.0965	1.7588		2.1699	2.5217	3.0736	2.7899	2.6110	3.1507	3.7950	2.9407
C7	2.5318	2.8121	2.8121	1.5360	2.1699	2.1699		1.0983	1.0983	1.5314	2.1816	2.1816	2.1810	4.1700
H8	2.7569	3.1339	2.5893	2.1655	3.0736	2.5217	1.0983		1.7557	2.1618	2.5274	3.0809	2.5010	4.4617
H9	2.7569	2.5893	3.1339	2.1655	2.5217	3.0736	1.0983	1.7557		2.1618	3.0809	2.5274	2.5010	4.4617
C10	3.9021	4.2364	4.2364	2.5525	2.7899	2.7899	1.5314	2.1618	2.1618		1.0955	1.0955	1.0944	5.3259
H11	4.2295	4.7960	4.4567	2.8192	3.1507	2.6110	2.1816	2.5274	3.0809	1.0955		1.7680	1.7685	5.4652
H12	4.2295	4.4567	4.7960	2.8192	2.6110	3.1507	2.1816	3.0809	2.5274	1.0955	1.7680		1.7685	5.4652
H13	4.7073	4.9180	4.9180	3.5054	3.7950	3.7950	2.1810	2.5010	2.5010	1.0944	1.7685	1.7685		6.2675
Cl14	1.8209	2.3678	2.3678	2.7751	2.9407	2.9407	4.1700	4.4617	4.4617	5.3259	5.4652	5.4652	6.2675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.227	C1	C4	H6	109.227
C1	C4	C7	111.781	H2	C1	H3	108.792
H2	C1	C4	111.853	H2	C1	Cl14	106.037
H3	C1	C4	111.853	H3	C1	Cl14	106.037
C4	C1	Cl14	111.926	C4	C7	H8	109.457
C4	C7	H9	109.457	C4	C7	C10	112.636
H5	C4	H6	106.651	H5	C4	C7	109.908
H6	C4	C7	109.908	C7	C10	H11	111.210
C7	C10	H12	111.210	C7	C10	H13	111.228
H8	C7	H9	106.119	H8	C7	C10	109.481
H9	C7	C10	109.481	H11	C10	H12	107.589
H11	C10	H13	107.713	H12	C10	H13	107.713

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

using model chemistry: B3LYP/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	-0.288
2	H	0.151
3	H	0.151
4	C	-0.161
5	H	0.116
6	H	0.116
7	C	-0.183
8	H	0.098
9	H	0.098
10	C	-0.318
11	H	0.108
12	H	0.108
13	H	0.106
14	Cl	-0.103

	x	y	z	Total
	1.955	1.471	0.000	2.447
CHELPG
AIM
ESP

	x	y	z
x	8.417	1.658	0.000
y	1.658	9.004	0.000
z	0.000	0.000	6.593

<r²>	259.473
(<r²>)^1/2	16.108

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

using model chemistry: B3LYP/6-31G**

States and conformations

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