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	hartrees
Energy at 0K	-618.152019
Energy at 298.15K	-618.161882
Nuclear repulsion energy	218.272055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2987	38.43
2	A'	3077	2974	22.64
3	A'	3031	2930	31.32
4	A'	3025	2924	19.94
5	A'	3009	2909	18.61
6	A'	1516	1465	7.10
7	A'	1502	1452	1.27
8	A'	1493	1443	0.75
9	A'	1490	1441	0.67
10	A'	1420	1373	1.72
11	A'	1394	1347	4.88
12	A'	1346	1301	13.28
13	A'	1271	1228	14.81
14	A'	1124	1087	1.81
15	A'	1057	1021	2.13
16	A'	1021	987	4.32
17	A'	906	876	0.55
18	A'	724	700	47.43
19	A'	396	383	1.36
20	A'	329	318	3.03
21	A'	157	152	1.49
22	A"	3130	3026	16.29
23	A"	3086	2983	53.36
24	A"	3065	2963	10.57
25	A"	3030	2929	6.95
26	A"	1503	1453	7.08
27	A"	1333	1288	0.20
28	A"	1311	1267	0.59
29	A"	1235	1194	0.30
30	A"	1104	1067	0.23
31	A"	936	905	0.71
32	A"	796	769	0.00
33	A"	746	721	3.90
34	A"	252	243	0.03
35	A"	113	109	0.29
36	A"	108	104	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.195	-0.987	0.000
H2	0.726	-1.328	0.885
H3	0.726	-1.328	-0.885
C4	0.000	0.517	0.000
H5	-0.586	0.804	0.876
H6	-0.586	0.804	-0.876
C7	1.337	1.265	0.000
H8	1.921	0.965	-0.875
H9	1.921	0.965	0.875
C10	1.163	2.783	0.000
H11	0.612	3.117	-0.881
H12	0.612	3.117	0.881
H13	2.128	3.291	0.000
Cl14	-1.391	-1.874	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0872	1.0872	1.5165	2.1411	2.1411	2.5250	2.7493	2.7493	3.8922	4.2181	4.2181	4.6945	1.8165
H2	1.0872		1.7699	2.1712	2.5034	3.0607	2.8070	3.1278	2.5860	4.2275	4.7842	4.4463	4.9072	2.3585
H3	1.0872	1.7699		2.1712	3.0607	2.5034	2.8070	2.5860	3.1278	4.2275	4.4463	4.7842	4.9072	2.3585
C4	1.5165	2.1712	2.1712		1.0924	1.0924	1.5317	2.1583	2.1583	2.5469	2.8125	2.8125	3.4961	2.7661
H5	2.1411	2.5034	3.0607	1.0924		1.7521	2.1626	3.0626	2.5129	2.7827	3.1420	2.6048	3.7841	2.9303
H6	2.1411	3.0607	2.5034	1.0924	1.7521		2.1626	2.5129	3.0626	2.7827	2.6048	3.1420	3.7841	2.9303
C7	2.5250	2.8070	2.8070	1.5317	2.1626	2.1626		1.0941	1.0941	1.5276	2.1751	2.1751	2.1749	4.1584
H8	2.7493	3.1278	2.5860	2.1583	3.0626	2.5129	1.0941		1.7492	2.1549	2.5190	3.0704	2.4931	4.4494
H9	2.7493	2.5860	3.1278	2.1583	2.5129	3.0626	1.0941	1.7492		2.1549	3.0704	2.5190	2.4931	4.4494
C10	3.8922	4.2275	4.2275	2.5469	2.7827	2.7827	1.5276	2.1549	2.1549		1.0916	1.0916	1.0906	5.3112
H11	4.2181	4.7842	4.4463	2.8125	3.1420	2.6048	2.1751	2.5190	3.0704	1.0916		1.7620	1.7622	5.4495
H12	4.2181	4.4463	4.7842	2.8125	2.6048	3.1420	2.1751	3.0704	2.5190	1.0916	1.7620		1.7622	5.4495
H13	4.6945	4.9072	4.9072	3.4961	3.7841	3.7841	2.1749	2.4931	2.4931	1.0906	1.7622	1.7622		6.2497
Cl14	1.8165	2.3585	2.3585	2.7661	2.9303	2.9303	4.1584	4.4494	4.4494	5.3112	5.4495	5.4495	6.2497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.229	C1	C4	H6	109.229
C1	C4	C7	111.866	H2	C1	H3	108.964
H2	C1	C4	111.946	H2	C1	Cl14	105.880
H3	C1	C4	111.946	H3	C1	Cl14	105.880
C4	C1	Cl14	111.865	C4	C7	H8	109.434
C4	C7	H9	109.434	C4	C7	C10	112.715
H5	C4	H6	106.629	H5	C4	C7	109.872
H6	C4	C7	109.872	C7	C10	H11	111.191
C7	C10	H12	111.191	C7	C10	H13	111.242
H8	C7	H9	106.146	H8	C7	C10	109.449
H9	C7	C10	109.449	H11	C10	H12	107.611
H11	C10	H13	107.715	H12	C10	H13	107.715

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.111	-0.263
2	H	0.121	0.134
3	H	0.121	0.134
4	C	-0.143	0.155
5	H	0.100	-0.006
6	H	0.100	-0.006
7	C	-0.162	0.195
8	H	0.088	-0.041
9	H	0.088	-0.041
10	C	-0.300	-0.273
11	H	0.094	0.057
12	H	0.094	0.057
13	H	0.101	0.072
14	Cl	-0.192	-0.174

	x	y	z	Total
	1.879	1.406	0.000	2.347
CHELPG
AIM
ESP	1.925	1.422	0.000	2.393

	x	y	z
x	9.591	1.722	0.000
y	1.722	10.554	0.000
z	0.000	0.000	7.538

<r²>	258.497
(<r²>)^1/2	16.078

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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