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	hartrees
Energy at 0K	-618.021004
Energy at 298.15K	-618.030899
Nuclear repulsion energy	218.927515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	2993	32.15
2	A'	3123	2961	24.57
3	A'	3082	2923	25.23
4	A'	3074	2915	22.48
5	A'	3060	2902	20.11
6	A'	1543	1464	6.10
7	A'	1531	1451	2.31
8	A'	1523	1444	0.83
9	A'	1519	1441	0.61
10	A'	1447	1373	2.57
11	A'	1423	1350	8.84
12	A'	1371	1300	18.50
13	A'	1289	1222	11.76
14	A'	1145	1086	2.86
15	A'	1090	1034	1.43
16	A'	1056	1001	5.55
17	A'	925	877	1.54
18	A'	766	726	47.91
19	A'	398	377	1.66
20	A'	337	320	2.91
21	A'	158	150	1.65
22	A"	3185	3021	18.01
23	A"	3151	2988	44.98
24	A"	3129	2967	12.64
25	A"	3094	2934	7.88
26	A"	1535	1455	8.27
27	A"	1350	1280	0.15
28	A"	1332	1263	1.00
29	A"	1253	1188	0.50
30	A"	1130	1072	0.34
31	A"	947	898	1.37
32	A"	803	761	0.00
33	A"	751	713	5.19
34	A"	258	244	0.03
35	A"	115	109	0.58
36	A"	111	105	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.178	-0.989	0.000
H2	0.717	-1.330	0.886
H3	0.717	-1.330	-0.886
C4	0.000	0.516	0.000
H5	-0.584	0.811	0.879
H6	-0.584	0.811	-0.879
C7	1.344	1.243	0.000
H8	1.927	0.935	-0.878
H9	1.927	0.935	0.878
C10	1.187	2.760	0.000
H11	0.638	3.100	-0.884
H12	0.638	3.100	0.884
H13	2.160	3.259	0.000
Cl14	-1.401	-1.851	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0916	1.0916	1.5160	2.1433	2.1433	2.5189	2.7446	2.7446	3.8823	4.2090	4.2090	4.6881	1.7988
H2	1.0916		1.7725	2.1699	2.5051	3.0646	2.7933	3.1158	2.5685	4.2111	4.7714	4.4310	4.8920	2.3537
H3	1.0916	1.7725		2.1699	3.0646	2.5051	2.7933	2.5685	3.1158	4.2111	4.4310	4.7714	4.8920	2.3537
C4	1.5160	2.1699	2.1699		1.0959	1.0959	1.5284	2.1585	2.1585	2.5381	2.8042	2.8042	3.4914	2.7509
H5	2.1433	2.5051	3.0646	1.0959		1.7582	2.1633	3.0673	2.5145	2.7767	3.1372	2.5953	3.7817	2.9198
H6	2.1433	3.0646	2.5051	1.0959	1.7582		2.1633	2.5145	3.0673	2.7767	2.5953	3.1372	3.7817	2.9198
C7	2.5189	2.7933	2.7933	1.5284	2.1633	2.1633		1.0975	1.0975	1.5244	2.1744	2.1744	2.1746	4.1367
H8	2.7446	3.1158	2.5685	2.1585	3.0673	2.5145	1.0975		1.7550	2.1554	2.5198	3.0742	2.4949	4.4282
H9	2.7446	2.5685	3.1158	2.1585	2.5145	3.0673	1.0975	1.7550		2.1554	3.0742	2.5198	2.4949	4.4282
C10	3.8823	4.2111	4.2111	2.5381	2.7767	2.7767	1.5244	2.1554	2.1554		1.0948	1.0948	1.0938	5.2876
H11	4.2090	4.7714	4.4310	2.8042	3.1372	2.5953	2.1744	2.5198	3.0742	1.0948		1.7670	1.7676	5.4271
H12	4.2090	4.4310	4.7714	2.8042	2.5953	3.1372	2.1744	3.0742	2.5198	1.0948	1.7670		1.7676	5.4271
H13	4.6881	4.8920	4.8920	3.4914	3.7817	3.7817	2.1746	2.4949	2.4949	1.0938	1.7676	1.7676		6.2288
Cl14	1.7988	2.3537	2.3537	2.7509	2.9198	2.9198	4.1367	4.4282	4.4282	5.2876	5.4271	5.4271	6.2288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.229	C1	C4	H6	109.229
C1	C4	C7	111.662	H2	C1	H3	108.553
H2	C1	C4	111.596	H2	C1	Cl14	106.458
H3	C1	C4	111.596	H3	C1	Cl14	106.458
C4	C1	Cl14	111.894	C4	C7	H8	109.479
C4	C7	H9	109.479	C4	C7	C10	112.490
H5	C4	H6	106.681	H5	C4	C7	109.954
H6	C4	C7	109.954	C7	C10	H11	111.171
C7	C10	H12	111.171	C7	C10	H13	111.255
H8	C7	H9	106.175	H8	C7	C10	109.510
H9	C7	C10	109.510	H11	C10	H12	107.608
H11	C10	H13	107.731	H12	C10	H13	107.731

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

using model chemistry: mPW1PW91/6-31G*

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	-0.435
2	H	0.217
3	H	0.217
4	C	-0.310
5	H	0.186
6	H	0.186
7	C	-0.324
8	H	0.168
9	H	0.168
10	C	-0.517
11	H	0.174
12	H	0.174
13	H	0.176
14	Cl	-0.080

	x	y	z	Total
	1.949	1.433	0.000	2.419
CHELPG
AIM
ESP

<r²>	256.129
(<r²>)^1/2	16.004

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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