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	hartrees
Energy at 0K	-618.153929
Energy at 298.15K	-618.163764
HF Energy	-618.153929
Nuclear repulsion energy	218.231291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2987	37.19
2	A'	3075	2975	20.84
3	A'	3029	2931	29.47
4	A'	3023	2925	20.32
5	A'	3007	2910	18.72
6	A'	1514	1465	7.62
7	A'	1500	1451	1.36
8	A'	1491	1442	0.74
9	A'	1489	1441	0.57
10	A'	1416	1370	1.55
11	A'	1392	1346	5.07
12	A'	1343	1300	12.58
13	A'	1268	1227	16.22
14	A'	1123	1086	1.66
15	A'	1056	1021	2.37
16	A'	1020	987	4.28
17	A'	904	874	0.50
18	A'	720	697	49.32
19	A'	395	382	1.33
20	A'	327	317	3.18
21	A'	156	151	1.50
22	A"	3129	3027	12.97
23	A"	3083	2983	51.95
24	A"	3064	2964	9.03
25	A"	3029	2931	6.53
26	A"	1501	1452	7.21
27	A"	1333	1289	0.20
28	A"	1311	1268	0.48
29	A"	1234	1194	0.24
30	A"	1102	1066	0.18
31	A"	935	904	0.71
32	A"	795	769	0.00
33	A"	741	717	3.62
34	A"	245	237	0.03
35	A"	112	109	0.32
36	A"	103	99	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.186	-0.989	0.000
H2	0.720	-1.327	0.885
H3	0.720	-1.327	-0.885
C4	0.000	0.519	0.000
H5	-0.583	0.808	0.877
H6	-0.583	0.808	-0.877
C7	1.342	1.258	0.000
H8	1.924	0.956	-0.875
H9	1.924	0.956	0.875
C10	1.177	2.779	0.000
H11	0.628	3.115	-0.881
H12	0.628	3.115	0.881
H13	2.145	3.281	0.000
Cl14	-1.398	-1.870	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0871	1.0871	1.5192	2.1421	2.1421	2.5274	2.7511	2.7511	3.8962	4.2205	4.2205	4.6981	1.8122
H2	1.0871		1.7690	2.1697	2.5009	3.0589	2.8024	3.1237	2.5809	4.2249	4.7806	4.4426	4.9038	2.3584
H3	1.0871	1.7690		2.1697	3.0589	2.5009	2.8024	2.5809	3.1237	4.2249	4.4426	4.7806	4.9038	2.3584
C4	1.5192	2.1697	2.1697		1.0918	1.0918	1.5326	2.1583	2.1583	2.5485	2.8125	2.8125	3.4976	2.7673
H5	2.1421	2.5009	3.0589	1.0918		1.7536	2.1629	3.0619	2.5111	2.7845	3.1431	2.6056	3.7855	2.9327
H6	2.1421	3.0589	2.5009	1.0918	1.7536		2.1629	2.5111	3.0619	2.7845	2.6056	3.1431	3.7855	2.9327
C7	2.5274	2.8024	2.8024	1.5326	2.1629	2.1629		1.0934	1.0934	1.5294	2.1754	2.1754	2.1762	4.1584
H8	2.7511	3.1237	2.5809	2.1583	3.0619	2.5111	1.0934		1.7503	2.1554	2.5178	3.0698	2.4941	4.4478
H9	2.7511	2.5809	3.1237	2.1583	2.5111	3.0619	1.0934	1.7503		2.1554	3.0698	2.5178	2.4941	4.4478
C10	3.8962	4.2249	4.2249	2.5485	2.7845	2.7845	1.5294	2.1554	2.1554		1.0913	1.0913	1.0904	5.3142
H11	4.2205	4.7806	4.4426	2.8125	3.1431	2.6056	2.1754	2.5178	3.0698	1.0913		1.7621	1.7625	5.4519
H12	4.2205	4.4426	4.7806	2.8125	2.6056	3.1431	2.1754	3.0698	2.5178	1.0913	1.7621		1.7625	5.4519
H13	4.6981	4.9038	4.9038	3.4976	3.7855	3.7855	2.1762	2.4941	2.4941	1.0904	1.7625	1.7625		6.2516
Cl14	1.8122	2.3584	2.3584	2.7673	2.9327	2.9327	4.1584	4.4478	4.4478	5.3142	5.4519	5.4519	6.2516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.152	C1	C4	H6	109.152
C1	C4	C7	111.818	H2	C1	H3	108.914
H2	C1	C4	111.637	H2	C1	Cl14	106.157
H3	C1	C4	111.637	H3	C1	Cl14	106.157
C4	C1	Cl14	112.032	C4	C7	H8	109.411
C4	C7	H9	109.411	C4	C7	C10	112.672
H5	C4	H6	106.852	H5	C4	C7	109.868
H6	C4	C7	109.868	C7	C10	H11	111.111
C7	C10	H12	111.111	C7	C10	H13	111.227
H8	C7	H9	106.333	H8	C7	C10	109.408
H9	C7	C10	109.408	H11	C10	H12	107.678
H11	C10	H13	107.774	H12	C10	H13	107.774

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

using model chemistry: B3LYPultrafine/aug-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
1	C	-0.264
2	H	0.164
3	H	0.164
4	C	-0.094
5	H	0.188
6	H	0.188
7	C	-0.130
8	H	0.168
9	H	0.168
10	C	-0.769
11	H	0.190
12	H	0.190
13	H	0.168
14	Cl	-0.329

	x	y	z	Total
	1.927	1.458	0.000	2.416
CHELPG
AIM
ESP

	x	y	z
x	10.346	1.641	0.000
y	1.641	11.511	0.000
z	0.000	0.000	8.448

<r²>	258.719
(<r²>)^1/2	16.085

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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