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	hartrees
Energy at 0K	-42.896817
Energy at 298.15K	-42.906508
Nuclear repulsion energy	98.923806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3017	83.00
2	A'	3106	3007	33.10
3	A'	3057	2960	32.07
4	A'	3031	2935	29.95
5	A'	3024	2928	55.48
6	A'	1522	1474	13.85
7	A'	1510	1462	1.15
8	A'	1504	1457	1.42
9	A'	1492	1445	2.15
10	A'	1428	1383	5.04
11	A'	1385	1341	6.15
12	A'	1340	1298	19.92
13	A'	1271	1231	18.87
14	A'	1123	1087	6.64
15	A'	1070	1036	4.63
16	A'	1030	997	7.22
17	A'	902	874	1.92
18	A'	671	650	58.01
19	A'	385	373	2.43
20	A'	313	303	5.79
21	A'	151	146	2.46
22	A"	3190	3089	47.18
23	A"	3122	3023	137.42
24	A"	3108	3010	0.10
25	A"	3063	2966	12.00
26	A"	1511	1463	11.23
27	A"	1320	1279	0.02
28	A"	1298	1257	1.00
29	A"	1216	1178	1.16
30	A"	1079	1045	0.23
31	A"	930	901	2.32
32	A"	795	769	0.07
33	A"	745	721	10.51
34	A"	234	226	0.02
35	A"	106	102	0.05
36	A"	94	91	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.178	-0.686	0.000
H2	-1.209	-1.312	0.903
H3	-1.209	-1.312	-0.903
C4	0.000	0.307	0.000
H5	-0.067	0.959	0.889
H6	-0.067	0.959	-0.889
C7	1.367	-0.448	0.000
H8	1.428	-1.106	-0.888
H9	1.428	-1.106	0.888
C10	2.570	0.539	0.000
H11	2.547	1.190	-0.893
H12	2.547	1.190	0.893
H13	3.531	-0.004	0.000
Cl14	-2.852	0.241	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0990	1.0990	1.5409	2.1753	2.1753	2.5567	2.7858	2.7858	3.9435	4.2654	4.2654	4.7587	1.9136
H2	1.0990		1.8054	2.2130	2.5422	3.1099	2.8629	3.1943	2.6451	4.3035	4.8568	4.5127	4.9992	2.4350
H3	1.0990	1.8054		2.2130	3.1099	2.5422	2.8629	2.6451	3.1943	4.3035	4.5127	4.8568	4.9992	2.4350
C4	1.5409	2.2130	2.2130		1.1043	1.1043	1.5619	2.1968	2.1968	2.5806	2.8396	2.8396	3.5450	2.8532
H5	2.1753	2.5422	3.1099	1.1043		1.7773	2.1970	3.1078	2.5498	2.8143	3.1716	2.6240	3.8295	3.0107
H6	2.1753	3.1099	2.5422	1.1043	1.7773		2.1970	2.5498	3.1078	2.8143	2.6240	3.1716	3.8295	3.0107
C7	2.5567	2.8629	2.8629	1.5619	2.1970	2.1970		1.1071	1.1071	1.5560	2.2072	2.2072	2.2091	4.2755
H8	2.7858	3.1943	2.6451	2.1968	3.1078	2.5498	1.1071		1.7764	2.1906	2.5539	3.1136	2.5347	4.5748
H9	2.7858	2.6451	3.1943	2.1968	2.5498	3.1078	1.1071	1.7764		2.1906	3.1136	2.5539	2.5347	4.5748
C10	3.9435	4.3035	4.3035	2.5806	2.8143	2.8143	1.5560	2.1906	2.1906		1.1052	1.1052	1.1041	5.4307
H11	4.2654	4.8568	4.5127	2.8396	3.1716	2.6240	2.2072	2.5539	3.1136	1.1052		1.7857	1.7867	5.5543
H12	4.2654	4.5127	4.8568	2.8396	2.6240	3.1716	2.2072	3.1136	2.5539	1.1052	1.7857		1.7867	5.5543
H13	4.7587	4.9992	4.9992	3.5450	3.8295	3.8295	2.2091	2.5347	2.5347	1.1041	1.7867	1.7867		6.3884
Cl14	1.9136	2.4350	2.4350	2.8532	3.0107	3.0107	4.2755	4.5748	4.5748	5.4307	5.5543	5.5543	6.3884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.529	C1	C4	H6	109.529
C1	C4	C7	110.968	H2	C1	H3	110.441
H2	C1	C4	112.842	H2	C1	Cl14	104.593
H3	C1	C4	112.842	H3	C1	Cl14	104.593
C4	C1	Cl14	110.903	C4	C7	H8	109.615
C4	C7	H9	109.615	C4	C7	C10	111.719
H5	C4	H6	107.159	H5	C4	C7	109.788
H6	C4	C7	109.788	C7	C10	H11	110.941
C7	C10	H12	110.941	C7	C10	H13	111.151
H8	C7	H9	106.699	H8	C7	C10	109.531
H9	C7	C10	109.531	H11	C10	H12	107.778
H11	C10	H13	107.944	H12	C10	H13	107.944

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

using model chemistry: B3LYP/CEP-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	-0.425
2	H	0.189
3	H	0.189
4	C	-0.158
5	H	0.137
6	H	0.137
7	C	-0.210
8	H	0.114
9	H	0.114
10	C	-0.409
11	H	0.131
12	H	0.131
13	H	0.167
14	Cl	-0.109

	x	y	z	Total
	2.902	-1.102	0.000	3.104
CHELPG
AIM
ESP

	x	y	z
x	10.874	-0.771	0.000
y	-0.771	6.703	0.000
z	0.000	0.000	5.694

<r²>	176.366
(<r²>)^1/2	13.280

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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