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	hartrees
Energy at 0K	-616.233939
Energy at 298.15K	-616.244082
Nuclear repulsion energy	218.699408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	2952	70.77
2	A'	3249	2951	7.20
3	A'	3192	2898	26.03
4	A'	3175	2882	21.61
5	A'	3163	2872	45.58
6	A'	1610	1462	4.39
7	A'	1598	1451	1.17
8	A'	1598	1451	0.46
9	A'	1590	1444	1.19
10	A'	1536	1394	3.84
11	A'	1517	1377	6.22
12	A'	1450	1317	14.60
13	A'	1359	1234	25.19
14	A'	1206	1095	1.03
15	A'	1136	1032	1.03
16	A'	1096	995	2.51
17	A'	968	879	0.16
18	A'	783	711	68.32
19	A'	423	384	1.32
20	A'	354	321	4.05
21	A'	168	153	1.72
22	A"	3317	3012	20.07
23	A"	3249	2950	84.18
24	A"	3234	2936	3.67
25	A"	3193	2899	12.51
26	A"	1595	1449	6.53
27	A"	1428	1297	0.13
28	A"	1407	1277	0.75
29	A"	1325	1204	0.27
30	A"	1184	1075	0.23
31	A"	996	904	0.60
32	A"	847	769	0.00
33	A"	793	720	2.62
34	A"	269	244	0.08
35	A"	122	111	0.29
36	A"	114	104	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.191	-0.992	0.000
H2	0.721	-1.335	0.885
H3	0.721	-1.335	-0.885
C4	0.000	0.514	0.000
H5	-0.586	0.799	0.877
H6	-0.586	0.799	-0.877
C7	1.337	1.257	0.000
H8	1.921	0.957	-0.876
H9	1.921	0.957	0.876
C10	1.168	2.774	0.000
H11	0.618	3.110	-0.883
H12	0.618	3.110	0.883
H13	2.138	3.276	0.000
Cl14	-1.392	-1.862	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0870	1.0870	1.5181	2.1406	2.1406	2.5241	2.7493	2.7493	3.8909	4.2178	4.2178	4.6914	1.8063
H2	1.0870		1.7699	2.1730	2.5027	3.0609	2.8074	3.1295	2.5870	4.2270	4.7848	4.4464	4.9045	2.3508
H3	1.0870	1.7699		2.1730	3.0609	2.5027	2.8074	2.5870	3.1295	4.2270	4.4464	4.7848	4.9045	2.3508
C4	1.5181	2.1730	2.1730		1.0929	1.0929	1.5294	2.1574	2.1574	2.5443	2.8110	2.8110	3.4930	2.7534
H5	2.1406	2.5027	3.0609	1.0929		1.7546	2.1625	3.0636	2.5122	2.7835	3.1446	2.6060	3.7850	2.9153
H6	2.1406	3.0609	2.5027	1.0929	1.7546		2.1625	2.5122	3.0636	2.7835	2.6060	3.1446	3.7850	2.9153
C7	2.5241	2.8074	2.8074	1.5294	2.1625	2.1625		1.0952	1.0952	1.5263	2.1746	2.1746	2.1723	4.1440
H8	2.7493	3.1295	2.5870	2.1574	3.0636	2.5122	1.0952		1.7523	2.1533	2.5169	3.0705	2.4889	4.4372
H9	2.7493	2.5870	3.1295	2.1574	2.5122	3.0636	1.0952	1.7523		2.1533	3.0705	2.5169	2.4889	4.4372
C10	3.8909	4.2270	4.2270	2.5443	2.7835	2.7835	1.5263	2.1533	2.1533		1.0930	1.0930	1.0919	5.2958
H11	4.2178	4.7848	4.4464	2.8110	3.1446	2.6060	2.1746	2.5169	3.0705	1.0930		1.7652	1.7652	5.4350
H12	4.2178	4.4464	4.7848	2.8110	2.6060	3.1446	2.1746	3.0705	2.5169	1.0930	1.7652		1.7652	5.4350
H13	4.6914	4.9045	4.9045	3.4930	3.7850	3.7850	2.1723	2.4889	2.4889	1.0919	1.7652	1.7652		6.2337
Cl14	1.8063	2.3508	2.3508	2.7534	2.9153	2.9153	4.1440	4.4372	4.4372	5.2958	5.4350	5.4350	6.2337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.050	C1	C4	H6	109.050
C1	C4	C7	111.841	H2	C1	H3	108.996
H2	C1	C4	111.985	H2	C1	Cl14	105.989
H3	C1	C4	111.985	H3	C1	Cl14	105.989
C4	C1	Cl14	111.546	C4	C7	H8	109.460
C4	C7	H9	109.460	C4	C7	C10	112.742
H5	C4	H6	106.778	H5	C4	C7	109.991
H6	C4	C7	109.991	C7	C10	H11	111.171
C7	C10	H12	111.171	C7	C10	H13	111.053
H8	C7	H9	106.261	H8	C7	C10	109.355
H9	C7	C10	109.355	H11	C10	H12	107.709
H11	C10	H13	107.787	H12	C10	H13	107.787

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

using model chemistry: HF/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	CHELPG
1	C	-0.032	-0.105
2	H	0.080	0.099
3	H	0.080	0.099
4	C	-0.044	0.099
5	H	0.044	0.001
6	H	0.044	0.001
7	C	-0.114	0.175
8	H	0.029	-0.040
9	H	0.029	-0.040
10	C	-0.026	-0.193
11	H	0.033	0.038
12	H	0.033	0.038
13	H	0.034	0.049
14	Cl	-0.189	-0.222

	x	y	z	Total
	2.053	1.486	0.000	2.534
CHELPG
AIM
ESP

	x	y	z
x	8.403	1.511	0.000
y	1.511	8.757	0.000
z	0.000	0.000	6.507

<r²>	257.418
(<r²>)^1/2	16.044

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

using model chemistry: HF/cc-pVDZ

States and conformations

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