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	hartrees
Energy at 0K	-617.962608
Energy at 298.15K	-617.972458
Nuclear repulsion energy	218.721434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3005	29.30
2	A'	3086	2967	22.39
3	A'	3051	2933	22.27
4	A'	3042	2925	22.80
5	A'	3029	2912	17.75
6	A'	1505	1447	4.79
7	A'	1491	1434	1.45
8	A'	1482	1424	0.59
9	A'	1478	1421	0.48
10	A'	1407	1353	1.61
11	A'	1387	1333	6.33
12	A'	1335	1284	14.01
13	A'	1256	1208	16.09
14	A'	1124	1080	1.57
15	A'	1073	1031	1.49
16	A'	1037	997	4.91
17	A'	909	874	1.27
18	A'	755	726	45.63
19	A'	392	377	1.48
20	A'	332	319	2.68
21	A'	155	149	1.43
22	A"	3150	3029	15.57
23	A"	3121	3000	40.03
24	A"	3098	2978	10.54
25	A"	3064	2945	6.56
26	A"	1495	1437	6.65
27	A"	1323	1272	0.19
28	A"	1303	1253	0.63
29	A"	1228	1180	0.38
30	A"	1099	1057	0.22
31	A"	927	891	1.07
32	A"	787	757	0.01
33	A"	738	710	4.64
34	A"	255	245	0.02
35	A"	115	111	0.44
36	A"	109	105	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	-0.992	0.000
H2	0.715	-1.336	0.888
H3	0.715	-1.336	-0.888
C4	0.000	0.515	0.000
H5	-0.586	0.808	0.879
H6	-0.586	0.808	-0.879
C7	1.345	1.247	0.000
H8	1.928	0.939	-0.878
H9	1.928	0.939	0.878
C10	1.186	2.765	0.000
H11	0.635	3.105	-0.884
H12	0.635	3.105	0.884
H13	2.159	3.266	0.000
Cl14	-1.400	-1.854	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0923	1.0923	1.5177	2.1444	2.1444	2.5234	2.7486	2.7486	3.8892	4.2158	4.2158	4.6950	1.7996
H2	1.0923		1.7755	2.1742	2.5079	3.0679	2.8029	3.1249	2.5785	4.2227	4.7823	4.4421	4.9043	2.3512
H3	1.0923	1.7755		2.1742	3.0679	2.5079	2.8029	2.5785	3.1249	4.2227	4.4421	4.7823	4.9043	2.3512
C4	1.5177	2.1742	2.1742		1.0963	1.0963	1.5307	2.1605	2.1605	2.5431	2.8092	2.8092	3.4965	2.7517
H5	2.1444	2.5079	3.0679	1.0963		1.7586	2.1660	3.0698	2.5173	2.7821	3.1424	2.6012	3.7874	2.9192
H6	2.1444	3.0679	2.5079	1.0963	1.7586		2.1660	2.5173	3.0698	2.7821	2.6012	3.1424	3.7874	2.9192
C7	2.5234	2.8029	2.8029	1.5307	2.1660	2.1660		1.0980	1.0980	1.5269	2.1769	2.1769	2.1771	4.1407
H8	2.7486	3.1249	2.5785	2.1605	3.0698	2.5173	1.0980		1.7553	2.1581	2.5230	3.0771	2.4977	4.4324
H9	2.7486	2.5785	3.1249	2.1605	2.5173	3.0698	1.0980	1.7553		2.1581	3.0771	2.5230	2.4977	4.4324
C10	3.8892	4.2227	4.2227	2.5431	2.7821	2.7821	1.5269	2.1581	2.1581		1.0954	1.0954	1.0943	5.2933
H11	4.2158	4.7823	4.4421	2.8092	3.1424	2.6012	2.1769	2.5230	3.0771	1.0954		1.7677	1.7687	5.4325
H12	4.2158	4.4421	4.7823	2.8092	2.6012	3.1424	2.1769	3.0771	2.5230	1.0954	1.7677		1.7687	5.4325
H13	4.6950	4.9043	4.9043	3.4965	3.7874	3.7874	2.1771	2.4977	2.4977	1.0943	1.7687	1.7687		6.2349
Cl14	1.7996	2.3512	2.3512	2.7517	2.9192	2.9192	4.1407	4.4324	4.4324	5.2933	5.4325	5.4325	6.2349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.179	C1	C4	H6	109.179
C1	C4	C7	111.741	H2	C1	H3	108.729
H2	C1	C4	111.790	H2	C1	Cl14	106.197
H3	C1	C4	111.790	H3	C1	Cl14	106.197
C4	C1	Cl14	111.819	C4	C7	H8	109.450
C4	C7	H9	109.450	C4	C7	C10	112.556
H5	C4	H6	106.650	H5	C4	C7	109.977
H6	C4	C7	109.977	C7	C10	H11	111.164
C7	C10	H12	111.164	C7	C10	H13	111.242
H8	C7	H9	106.131	H8	C7	C10	109.525
H9	C7	C10	109.525	H11	C10	H12	107.591
H11	C10	H13	107.753	H12	C10	H13	107.753

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.242
2	H	0.171
3	H	0.171
4	C	-0.211
5	H	0.143
6	H	0.143
7	C	-0.233
8	H	0.127
9	H	0.127
10	C	-0.444
11	H	0.143
12	H	0.143
13	H	0.141
14	Cl	-0.179

	x	y	z	Total
	1.887	1.407	0.000	2.354
CHELPG
AIM
ESP

	x	y	z
x	8.747	1.593	0.000
y	1.593	9.520	0.000
z	0.000	0.000	7.028

<r²>	256.508
(<r²>)^1/2	16.016

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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