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	hartrees
Energy at 0K	-618.083620
Energy at 298.15K	-618.093465
HF Energy	-618.083620
Nuclear repulsion energy	219.266671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2997	33.10
2	A'	3103	2968	21.20
3	A'	3054	2922	30.62
4	A'	3051	2919	20.17
5	A'	3037	2905	19.40
6	A'	1513	1448	8.55
7	A'	1503	1438	3.48
8	A'	1495	1430	0.37
9	A'	1492	1427	0.26
10	A'	1426	1364	2.61
11	A'	1408	1347	5.44
12	A'	1350	1292	12.55
13	A'	1272	1216	13.24
14	A'	1136	1087	1.86
15	A'	1078	1031	1.59
16	A'	1042	997	4.16
17	A'	921	881	0.79
18	A'	761	728	43.89
19	A'	404	386	1.21
20	A'	338	323	2.43
21	A'	160	153	1.56
22	A"	3162	3025	11.75
23	A"	3121	2985	46.92
24	A"	3098	2964	13.72
25	A"	3067	2934	5.57
26	A"	1501	1436	8.13
27	A"	1339	1281	0.21
28	A"	1317	1260	0.39
29	A"	1237	1183	0.28
30	A"	1109	1061	0.14
31	A"	942	901	0.84
32	A"	798	763	0.00
33	A"	740	707	3.77
34	A"	228	218	0.07
35	A"	108	104	0.11
36	A"	90	87	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	-0.987	0.000
H2	0.717	-1.325	0.885
H3	0.717	-1.325	-0.885
C4	0.000	0.516	0.000
H5	-0.581	0.808	0.877
H6	-0.581	0.808	-0.877
C7	1.340	1.247	0.000
H8	1.920	0.942	-0.875
H9	1.920	0.942	0.875
C10	1.177	2.762	0.000
H11	0.626	3.094	-0.881
H12	0.626	3.094	0.881
H13	2.143	3.265	0.000
Cl14	-1.394	-1.855	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0872	1.0872	1.5143	2.1392	2.1392	2.5162	2.7397	2.7397	3.8784	4.1988	4.1988	4.6823	1.7999
H2	1.0872		1.7692	2.1649	2.4973	3.0560	2.7907	3.1122	2.5668	4.2068	4.7600	4.4204	4.8875	2.3493
H3	1.0872	1.7692		2.1649	3.0560	2.4973	2.7907	2.5668	3.1122	4.2068	4.4204	4.7600	4.8875	2.3493
C4	1.5143	2.1649	2.1649		1.0919	1.0919	1.5267	2.1527	2.1527	2.5352	2.7955	2.7955	3.4855	2.7504
H5	2.1392	2.4973	3.0560	1.0919		1.7539	2.1573	3.0568	2.5048	2.7703	3.1263	2.5851	3.7717	2.9192
H6	2.1392	3.0560	2.4973	1.0919	1.7539		2.1573	2.5048	3.0568	2.7703	2.5851	3.1263	3.7717	2.9192
C7	2.5162	2.7907	2.7907	1.5267	2.1573	2.1573		1.0932	1.0932	1.5237	2.1678	2.1678	2.1718	4.1351
H8	2.7397	3.1122	2.5668	2.1527	3.0568	2.5048	1.0932		1.7506	2.1518	2.5113	3.0645	2.4924	4.4241
H9	2.7397	2.5668	3.1122	2.1527	2.5048	3.0568	1.0932	1.7506		2.1518	3.0645	2.5113	2.4924	4.4241
C10	3.8784	4.2068	4.2068	2.5352	2.7703	2.7703	1.5237	2.1518	2.1518		1.0909	1.0909	1.0896	5.2840
H11	4.1988	4.7600	4.4204	2.7955	3.1263	2.5851	2.1678	2.5113	3.0645	1.0909		1.7622	1.7627	5.4175
H12	4.1988	4.4204	4.7600	2.7955	2.5851	3.1263	2.1678	3.0645	2.5113	1.0909	1.7622		1.7627	5.4175
H13	4.6823	4.8875	4.8875	3.4855	3.7717	3.7717	2.1718	2.4924	2.4924	1.0896	1.7627	1.7627		6.2229
Cl14	1.7999	2.3493	2.3493	2.7504	2.9192	2.9192	4.1351	4.4241	4.4241	5.2840	5.4175	5.4175	6.2229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.259	C1	C4	H6	109.259
C1	C4	C7	111.671	H2	C1	H3	108.913
H2	C1	C4	111.591	H2	C1	Cl14	106.285
H3	C1	C4	111.591	H3	C1	Cl14	106.285
C4	C1	Cl14	111.887	C4	C7	H8	109.389
C4	C7	H9	109.389	C4	C7	C10	112.426
H5	C4	H6	106.864	H5	C4	C7	109.833
H6	C4	C7	109.833	C7	C10	H11	110.933
C7	C10	H12	110.933	C7	C10	H13	111.335
H8	C7	H9	106.394	H8	C7	C10	109.531
H9	C7	C10	109.531	H11	C10	H12	107.742
H11	C10	H13	107.873	H12	C10	H13	107.873

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

using model chemistry: wB97X-D/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	-0.343
2	H	0.222
3	H	0.222
4	C	-0.259
5	H	0.275
6	H	0.275
7	C	-0.340
8	H	0.258
9	H	0.258
10	C	-0.983
11	H	0.266
12	H	0.266
13	H	0.237
14	Cl	-0.352

	x	y	z	Total
	1.914	1.407	0.000	2.376
CHELPG
AIM
ESP

	x	y	z
x	10.132	1.516	0.000
y	1.516	11.146	0.000
z	0.000	0.000	8.359

<r²>	255.731
(<r²>)^1/2	15.992

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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