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	hartrees
Energy at 0K	-618.062466
Energy at 298.15K	-618.072333
Nuclear repulsion energy	218.766297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3010	33.21
2	A'	3104	2974	24.45
3	A'	3067	2939	22.22
4	A'	3054	2927	26.10
5	A'	3046	2919	21.52
6	A'	1490	1428	7.89
7	A'	1477	1415	1.05
8	A'	1472	1411	1.02
9	A'	1467	1406	1.13
10	A'	1401	1343	3.19
11	A'	1388	1330	6.39
12	A'	1329	1273	14.33
13	A'	1247	1195	11.91
14	A'	1129	1082	1.06
15	A'	1088	1043	1.44
16	A'	1054	1010	4.69
17	A'	914	876	1.51
18	A'	757	725	47.17
19	A'	396	380	1.32
20	A'	336	322	2.60
21	A'	157	151	1.51
22	A"	3171	3039	13.34
23	A"	3134	3004	47.94
24	A"	3115	2985	10.47
25	A"	3081	2953	6.36
26	A"	1479	1417	7.78
27	A"	1319	1264	0.26
28	A"	1298	1244	0.43
29	A"	1221	1170	0.32
30	A"	1095	1050	0.18
31	A"	926	887	0.76
32	A"	787	754	0.00
33	A"	735	705	3.93
34	A"	250	239	0.03
35	A"	110	105	0.21
36	A"	105	101	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	-0.988	0.000
H2	0.721	-1.332	0.891
H3	0.721	-1.332	-0.891
C4	0.000	0.515	0.000
H5	-0.588	0.805	0.882
H6	-0.588	0.805	-0.882
C7	1.338	1.250	0.000
H8	1.924	0.945	-0.880
H9	1.924	0.945	0.880
C10	1.174	2.765	0.000
H11	0.622	3.104	-0.886
H12	0.622	3.104	0.886
H13	2.148	3.270	0.000
Cl14	-1.394	-1.857	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0949	1.0949	1.5140	2.1429	2.1429	2.5170	2.7437	2.7437	3.8804	4.2091	4.2091	4.6876	1.8041
H2	1.0949		1.7829	2.1735	2.5062	3.0700	2.8005	3.1253	2.5749	4.2170	4.7798	4.4368	4.8994	2.3550
H3	1.0949	1.7829		2.1735	3.0700	2.5062	2.8005	2.5749	3.1253	4.2170	4.4368	4.7798	4.8994	2.3550
C4	1.5140	2.1735	2.1735		1.0988	1.0988	1.5271	2.1592	2.1592	2.5382	2.8065	2.8065	3.4936	2.7509
H5	2.1429	2.5062	3.0700	1.0988		1.7633	2.1645	3.0714	2.5161	2.7790	3.1422	2.5975	3.7864	2.9179
H6	2.1429	3.0700	2.5062	1.0988	1.7633		2.1645	2.5161	3.0714	2.7790	2.5975	3.1422	3.7864	2.9179
C7	2.5170	2.8005	2.8005	1.5271	2.1645	2.1645		1.1004	1.1004	1.5234	2.1759	2.1759	2.1757	4.1377
H8	2.7437	3.1253	2.5749	2.1592	3.0714	2.5161	1.1004		1.7595	2.1562	2.5216	3.0786	2.4959	4.4312
H9	2.7437	2.5749	3.1253	2.1592	2.5161	3.0714	1.1004	1.7595		2.1562	3.0786	2.5216	2.4959	4.4312
C10	3.8804	4.2170	4.2170	2.5382	2.7790	2.7790	1.5234	2.1562	2.1562		1.0981	1.0981	1.0969	5.2875
H11	4.2091	4.7798	4.4368	2.8065	3.1422	2.5975	2.1759	2.5216	3.0786	1.0981		1.7728	1.7729	5.4276
H12	4.2091	4.4368	4.7798	2.8065	2.5975	3.1422	2.1759	3.0786	2.5216	1.0981	1.7728		1.7729	5.4276
H13	4.6876	4.8994	4.8994	3.4936	3.7864	3.7864	2.1757	2.4959	2.4959	1.0969	1.7729	1.7729		6.2314
Cl14	1.8041	2.3550	2.3550	2.7509	2.9179	2.9179	4.1377	4.4312	4.4312	5.2875	5.4276	5.4276	6.2314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.174	C1	C4	H6	109.174
C1	C4	C7	111.716	H2	C1	H3	109.014
H2	C1	C4	111.841	H2	C1	Cl14	106.051
H3	C1	C4	111.841	H3	C1	Cl14	106.051
C4	C1	Cl14	111.711	C4	C7	H8	109.449
C4	C7	H9	109.449	C4	C7	C10	112.625
H5	C4	H6	106.718	H5	C4	C7	109.962
H6	C4	C7	109.962	C7	C10	H11	111.166
C7	C10	H12	111.166	C7	C10	H13	111.224
H8	C7	H9	106.160	H8	C7	C10	109.475
H9	C7	C10	109.475	H11	C10	H12	107.641
H11	C10	H13	107.736	H12	C10	H13	107.736

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

using model chemistry: mPW1PW91/aug-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	0.098
2	H	-0.098
3	H	-0.098
4	C	0.604
5	H	-0.242
6	H	-0.242
7	C	0.581
8	H	-0.277
9	H	-0.277
10	C	0.389
11	H	-0.117
12	H	-0.117
13	H	-0.126
14	Cl	-0.080

	x	y	z	Total
	1.931	1.439	0.000	2.408
CHELPG
AIM
ESP

	x	y	z
x	10.168	1.602	0.000
y	1.602	11.241	0.000
z	0.000	0.000	8.273

<r²>	256.639
(<r²>)^1/2	16.020

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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