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	hartrees
Energy at 0K	-617.989938
Energy at 298.15K	-617.999803
Nuclear repulsion energy	219.252354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2998	31.84
2	A'	3123	2965	24.64
3	A'	3086	2930	22.60
4	A'	3076	2920	24.79
5	A'	3064	2909	19.60
6	A'	1540	1462	5.37
7	A'	1527	1449	2.14
8	A'	1518	1441	0.79
9	A'	1515	1438	0.50
10	A'	1441	1368	2.26
11	A'	1416	1344	9.01
12	A'	1361	1292	18.21
13	A'	1279	1215	12.62
14	A'	1141	1084	2.38
15	A'	1090	1034	1.44
16	A'	1055	1002	5.36
17	A'	922	875	1.67
18	A'	761	723	48.10
19	A'	391	371	1.54
20	A'	334	317	2.99
21	A'	154	146	1.67
22	A"	3186	3025	18.61
23	A"	3154	2994	45.78
24	A"	3134	2975	11.37
25	A"	3099	2942	7.56
26	A"	1530	1453	7.96
27	A"	1343	1275	0.15
28	A"	1324	1257	1.15
29	A"	1247	1184	0.45
30	A"	1124	1067	0.38
31	A"	941	894	1.34
32	A"	798	757	0.00
33	A"	748	710	4.68
34	A"	257	244	0.02
35	A"	116	110	0.85
36	A"	110	104	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.179	-0.988	0.000
H2	0.716	-1.328	0.886
H3	0.716	-1.328	-0.886
C4	0.000	0.516	0.000
H5	-0.583	0.809	0.879
H6	-0.583	0.809	-0.879
C7	1.343	1.240	0.000
H8	1.924	0.932	-0.877
H9	1.924	0.932	0.877
C10	1.186	2.755	0.000
H11	0.636	3.093	-0.883
H12	0.636	3.093	0.883
H13	2.158	3.254	0.000
Cl14	-1.399	-1.847	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0905	1.0905	1.5137	2.1400	2.1400	2.5138	2.7385	2.7385	3.8754	4.2002	4.2002	4.6807	1.7969
H2	1.0905		1.7714	2.1668	2.5007	3.0604	2.7878	3.1098	2.5622	4.2036	4.7622	4.4217	4.8843	2.3515
H3	1.0905	1.7714		2.1668	3.0604	2.5007	2.7878	2.5622	3.1098	4.2036	4.4217	4.7622	4.8843	2.3515
C4	1.5137	2.1668	2.1668		1.0945	1.0945	1.5260	2.1549	2.1549	2.5337	2.7980	2.7980	3.4865	2.7462
H5	2.1400	2.5007	3.0604	1.0945		1.7571	2.1604	3.0629	2.5100	2.7724	3.1316	2.5894	3.7766	2.9145
H6	2.1400	3.0604	2.5007	1.0945	1.7571		2.1604	2.5100	3.0629	2.7724	2.5894	3.1316	3.7766	2.9145
C7	2.5138	2.7878	2.7878	1.5260	2.1604	2.1604		1.0961	1.0961	1.5224	2.1708	2.1708	2.1725	4.1296
H8	2.7385	3.1098	2.5622	2.1549	3.0629	2.5100	1.0961		1.7536	2.1531	2.5159	3.0701	2.4933	4.4201
H9	2.7385	2.5622	3.1098	2.1549	2.5100	3.0629	1.0961	1.7536		2.1531	3.0701	2.5159	2.4933	4.4201
C10	3.8754	4.2036	4.2036	2.5337	2.7724	2.7724	1.5224	2.1531	2.1531		1.0936	1.0936	1.0926	5.2784
H11	4.2002	4.7622	4.4217	2.7980	3.1316	2.5894	2.1708	2.5159	3.0701	1.0936		1.7654	1.7662	5.4160
H12	4.2002	4.4217	4.7622	2.7980	2.5894	3.1316	2.1708	3.0701	2.5159	1.0936	1.7654		1.7662	5.4160
H13	4.6807	4.8843	4.8843	3.4865	3.7766	3.7766	2.1725	2.4933	2.4933	1.0926	1.7662	1.7662		6.2192
Cl14	1.7969	2.3515	2.3515	2.7462	2.9145	2.9145	4.1296	4.4201	4.4201	5.2784	5.4160	5.4160	6.2192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.214	C1	C4	H6	109.214
C1	C4	C7	111.579	H2	C1	H3	108.627
H2	C1	C4	111.586	H2	C1	Cl14	106.476
H3	C1	C4	111.586	H3	C1	Cl14	106.476
C4	C1	Cl14	111.812	C4	C7	H8	109.441
C4	C7	H9	109.441	C4	C7	C10	112.433
H5	C4	H6	106.777	H5	C4	C7	109.966
H6	C4	C7	109.966	C7	C10	H11	111.093
C7	C10	H12	111.093	C7	C10	H13	111.290
H8	C7	H9	106.249	H8	C7	C10	109.542
H9	C7	C10	109.542	H11	C10	H12	107.639
H11	C10	H13	107.779	H12	C10	H13	107.779

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

using model chemistry: B1B95/6-31G*

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	-0.416
2	H	0.209
3	H	0.209
4	C	-0.293
5	H	0.177
6	H	0.177
7	C	-0.308
8	H	0.159
9	H	0.159
10	C	-0.489
11	H	0.165
12	H	0.165
13	H	0.167
14	Cl	-0.082

	x	y	z	Total
	1.933	1.420	0.000	2.399
CHELPG
AIM
ESP

	x	y	z
x	8.259	1.564	0.000
y	1.564	8.739	0.000
z	0.000	0.000	6.500

<r²>	255.318
(<r²>)^1/2	15.979

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

using model chemistry: B1B95/6-31G*

States and conformations

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