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	hartrees
Energy at 0K	-618.143150
Energy at 298.15K	-618.152999
Nuclear repulsion energy	218.397160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2985	36.62
2	A'	3069	2968	21.07
3	A'	3026	2926	31.22
4	A'	3020	2921	17.72
5	A'	3004	2905	18.80
6	A'	1515	1465	8.13
7	A'	1502	1452	1.52
8	A'	1493	1444	0.72
9	A'	1490	1441	0.74
10	A'	1419	1372	1.63
11	A'	1389	1343	5.02
12	A'	1344	1299	13.45
13	A'	1269	1227	14.38
14	A'	1122	1085	1.82
15	A'	1054	1020	2.17
16	A'	1019	985	4.26
17	A'	904	874	0.51
18	A'	727	703	48.23
19	A'	396	383	1.27
20	A'	329	318	2.91
21	A'	157	152	1.45
22	A"	3124	3021	13.18
23	A"	3082	2980	50.41
24	A"	3061	2960	9.76
25	A"	3026	2927	6.35
26	A"	1504	1454	7.59
27	A"	1330	1286	0.21
28	A"	1309	1266	0.50
29	A"	1233	1192	0.22
30	A"	1103	1067	0.15
31	A"	934	903	0.66
32	A"	794	767	0.00
33	A"	743	719	3.50
34	A"	251	243	0.03
35	A"	112	109	0.22
36	A"	107	103	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	-0.989	0.000
H2	0.718	-1.331	0.885
H3	0.718	-1.331	-0.885
C4	0.000	0.517	0.000
H5	-0.584	0.807	0.877
H6	-0.584	0.807	-0.877
C7	1.342	1.257	0.000
H8	1.925	0.954	-0.875
H9	1.925	0.954	0.875
C10	1.176	2.776	0.000
H11	0.627	3.113	-0.881
H12	0.627	3.113	0.881
H13	2.144	3.280	0.000
Cl14	-1.397	-1.867	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0875	1.0875	1.5175	2.1420	2.1420	2.5254	2.7497	2.7497	3.8931	4.2187	4.2187	4.6958	1.8106
H2	1.0875		1.7700	2.1714	2.5036	3.0613	2.8053	3.1265	2.5841	4.2267	4.7833	4.4454	4.9067	2.3543
H3	1.0875	1.7700		2.1714	3.0613	2.5036	2.8053	2.5841	3.1265	4.2267	4.4454	4.7833	4.9067	2.3543
C4	1.5175	2.1714	2.1714		1.0926	1.0926	1.5324	2.1590	2.1590	2.5471	2.8123	2.8123	3.4968	2.7630
H5	2.1420	2.5036	3.0613	1.0926		1.7534	2.1634	3.0633	2.5130	2.7829	3.1422	2.6046	3.7844	2.9291
H6	2.1420	3.0613	2.5036	1.0926	1.7534		2.1634	2.5130	3.0633	2.7829	2.6046	3.1422	3.7844	2.9291
C7	2.5254	2.8053	2.8053	1.5324	2.1634	2.1634		1.0941	1.0941	1.5286	2.1759	2.1759	2.1760	4.1543
H8	2.7497	3.1265	2.5841	2.1590	3.0633	2.5130	1.0941		1.7501	2.1558	2.5196	3.0711	2.4946	4.4447
H9	2.7497	2.5841	3.1265	2.1590	2.5130	3.0633	1.0941	1.7501		2.1558	3.0711	2.5196	2.4946	4.4447
C10	3.8931	4.2267	4.2267	2.5471	2.7829	2.7829	1.5286	2.1558	2.1558		1.0916	1.0916	1.0906	5.3085
H11	4.2187	4.7833	4.4454	2.8123	3.1422	2.6046	2.1759	2.5196	3.0711	1.0916		1.7619	1.7621	5.4472
H12	4.2187	4.4454	4.7833	2.8123	2.6046	3.1422	2.1759	3.0711	2.5196	1.0916	1.7619		1.7621	5.4472
H13	4.6958	4.9067	4.9067	3.4968	3.7844	3.7844	2.1760	2.4946	2.4946	1.0906	1.7621	1.7621		6.2468
Cl14	1.8106	2.3543	2.3543	2.7630	2.9291	2.9291	4.1543	4.4447	4.4447	5.3085	5.4472	5.4472	6.2468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.223	C1	C4	H6	109.223
C1	C4	C7	111.791	H2	C1	H3	108.929
H2	C1	C4	111.869	H2	C1	Cl14	105.944
H3	C1	C4	111.869	H3	C1	Cl14	105.944
C4	C1	Cl14	111.938	C4	C7	H8	109.440
C4	C7	H9	109.440	C4	C7	C10	112.633
H5	C4	H6	106.725	H5	C4	C7	109.871
H6	C4	C7	109.871	C7	C10	H11	111.190
C7	C10	H12	111.190	C7	C10	H13	111.260
H8	C7	H9	106.218	H8	C7	C10	109.452
H9	C7	C10	109.452	H11	C10	H12	107.612
H11	C10	H13	107.705	H12	C10	H13	107.705

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.482
2	H	0.192
3	H	0.192
4	C	0.003
5	H	0.169
6	H	0.169
7	C	-0.199
8	H	0.154
9	H	0.154
10	C	-0.521
11	H	0.150
12	H	0.150
13	H	0.142
14	Cl	-0.274

	x	y	z	Total
	1.899	1.428	0.000	2.376
CHELPG
AIM
ESP

	x	y	z
x	10.135	1.664	0.000
y	1.664	11.294	0.000
z	0.000	0.000	8.246

<r²>	258.363
(<r²>)^1/2	16.074

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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