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	hartrees
Energy at 0K	-618.014949
Energy at 298.15K	-618.024793
Nuclear repulsion energy	218.920242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3019	28.25
2	A'	3093	2973	24.86
3	A'	3063	2944	21.31
4	A'	3052	2933	24.35
5	A'	3042	2924	24.23
6	A'	1480	1423	5.22
7	A'	1468	1411	1.02
8	A'	1462	1406	0.33
9	A'	1459	1402	0.96
10	A'	1397	1343	2.24
11	A'	1382	1328	6.61
12	A'	1318	1267	11.36
13	A'	1237	1189	16.97
14	A'	1126	1082	0.90
15	A'	1088	1046	1.19
16	A'	1053	1012	4.20
17	A'	912	877	1.84
18	A'	754	725	45.52
19	A'	387	372	1.34
20	A'	332	319	2.83
21	A'	150	144	1.39
22	A"	3160	3037	18.15
23	A"	3134	3013	39.21
24	A"	3112	2991	12.65
25	A"	3078	2959	7.40
26	A"	1466	1410	7.28
27	A"	1311	1260	0.20
28	A"	1289	1239	0.60
29	A"	1214	1167	0.49
30	A"	1084	1042	0.22
31	A"	919	884	1.13
32	A"	785	754	0.00
33	A"	745	716	4.58
34	A"	256	246	0.04
35	A"	117	112	0.55
36	A"	107	103	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	-0.987	0.000
H2	0.727	-1.331	0.891
H3	0.727	-1.331	-0.891
C4	0.000	0.514	0.000
H5	-0.591	0.803	0.883
H6	-0.591	0.803	-0.883
C7	1.333	1.253	0.000
H8	1.922	0.946	-0.881
H9	1.922	0.946	0.881
C10	1.167	2.764	0.000
H11	0.611	3.104	-0.887
H12	0.611	3.104	0.887
H13	2.139	3.275	0.000
Cl14	-1.388	-1.858	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0973	1.0973	1.5124	2.1425	2.1425	2.5164	2.7427	2.7427	3.8773	4.2075	4.2075	4.6880	1.7998
H2	1.0973		1.7817	2.1739	2.5090	3.0724	2.7997	3.1225	2.5714	4.2142	4.7794	4.4365	4.8993	2.3551
H3	1.0973	1.7817		2.1739	3.0724	2.5090	2.7997	2.5714	3.1225	4.2142	4.4365	4.7794	4.8993	2.3551
C4	1.5124	2.1739	2.1739		1.1011	1.1011	1.5246	2.1577	2.1577	2.5350	2.8052	2.8052	3.4930	2.7482
H5	2.1425	2.5090	3.0724	1.1011		1.7651	2.1647	3.0733	2.5173	2.7776	3.1416	2.5960	3.7873	2.9150
H6	2.1425	3.0724	2.5090	1.1011	1.7651		2.1647	2.5173	3.0733	2.7776	2.5960	3.1416	3.7873	2.9150
C7	2.5164	2.7997	2.7997	1.5246	2.1647	2.1647		1.1027	1.1027	1.5206	2.1757	2.1757	2.1767	4.1335
H8	2.7427	3.1225	2.5714	2.1577	3.0733	2.5173	1.1027		1.7611	2.1570	2.5248	3.0819	2.4994	4.4266
H9	2.7427	2.5714	3.1225	2.1577	2.5173	3.0733	1.1027	1.7611		2.1570	3.0819	2.5248	2.4994	4.4266
C10	3.8773	4.2142	4.2142	2.5350	2.7776	2.7776	1.5206	2.1570	2.1570		1.1000	1.1000	1.0985	5.2815
H11	4.2075	4.7794	4.4365	2.8052	3.1416	2.5960	2.1757	2.5248	3.0819	1.1000		1.7736	1.7749	5.4227
H12	4.2075	4.4365	4.7794	2.8052	2.5960	3.1416	2.1757	3.0819	2.5248	1.1000	1.7736		1.7749	5.4227
H13	4.6880	4.8993	4.8993	3.4930	3.7873	3.7873	2.1767	2.4994	2.4994	1.0985	1.7749	1.7749		6.2282
Cl14	1.7998	2.3551	2.3551	2.7482	2.9150	2.9150	4.1335	4.4266	4.4266	5.2815	5.4227	5.4227	6.2282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.109	C1	C4	H6	109.109
C1	C4	C7	111.909	H2	C1	H3	108.551
H2	C1	C4	111.837	H2	C1	Cl14	106.219
H3	C1	C4	111.837	H3	C1	Cl14	106.219
C4	C1	Cl14	111.848	C4	C7	H8	109.375
C4	C7	H9	109.375	C4	C7	C10	112.707
H5	C4	H6	106.544	H5	C4	C7	110.008
H6	C4	C7	110.008	C7	C10	H11	111.234
C7	C10	H12	111.234	C7	C10	H13	111.403
H8	C7	H9	105.982	H8	C7	C10	109.590
H9	C7	C10	109.590	H11	C10	H12	107.448
H11	C10	H13	107.664	H12	C10	H13	107.664

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

using model chemistry: B1B95/cc-pVDZ

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	-0.080
2	H	0.076
3	H	0.076
4	C	-0.027
5	H	0.039
6	H	0.039
7	C	-0.098
8	H	0.027
9	H	0.027
10	C	-0.035
11	H	0.034
12	H	0.034
13	H	0.030
14	Cl	-0.142

	x	y	z	Total
	1.803	1.345	0.000	2.249
CHELPG
AIM
ESP

	x	y	z
x	8.679	1.590	0.000
y	1.590	9.348	0.000
z	0.000	0.000	6.743

<r²>	255.848
(<r²>)^1/2	15.995

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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