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	hartrees
Energy at 0K	-613.256486
Energy at 298.15K	-613.266612
Nuclear repulsion energy	218.174572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2957	21.30
2	A'	3259	2941	36.34
3	A'	3225	2911	15.07
4	A'	3199	2887	9.57
5	A'	3195	2884	33.12
6	A'	1676	1513	8.40
7	A'	1664	1502	5.56
8	A'	1655	1494	0.69
9	A'	1648	1487	3.69
10	A'	1577	1424	4.64
11	A'	1518	1370	3.13
12	A'	1485	1341	20.67
13	A'	1415	1277	14.41
14	A'	1220	1101	8.71
15	A'	1092	985	1.61
16	A'	1046	944	3.39
17	A'	961	868	0.09
18	A'	748	675	66.80
19	A'	431	389	1.63
20	A'	350	316	5.26
21	A'	171	154	1.71
22	A"	3338	3013	10.96
23	A"	3272	2953	48.86
24	A"	3255	2938	12.87
25	A"	3223	2909	3.22
26	A"	1673	1510	9.01
27	A"	1472	1329	0.07
28	A"	1452	1311	0.80
29	A"	1361	1229	0.48
30	A"	1226	1107	0.06
31	A"	1035	934	1.57
32	A"	873	788	0.01
33	A"	807	728	6.07
34	A"	260	235	0.06
35	A"	123	111	0.65
36	A"	111	100	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.193	-0.997	0.000
H2	0.715	-1.331	0.882
H3	0.715	-1.331	-0.882
C4	0.000	0.519	0.000
H5	-0.570	0.807	0.876
H6	-0.570	0.807	-0.876
C7	1.360	1.246	0.000
H8	1.929	0.949	-0.875
H9	1.929	0.949	0.875
C10	1.181	2.777	0.000
H11	0.631	3.097	-0.879
H12	0.631	3.097	0.879
H13	2.142	3.278	0.000
Cl14	-1.409	-1.858	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0775	1.0775	1.5289	2.1457	2.1457	2.5290	2.7507	2.7507	3.9012	4.2101	4.2101	4.6985	1.8188
H2	1.0775		1.7634	2.1708	2.4943	3.0511	2.7996	3.1238	2.5832	4.2273	4.7657	4.4286	4.9049	2.3591
H3	1.0775	1.7634		2.1708	3.0511	2.4943	2.7996	2.5832	3.1238	4.2273	4.4286	4.7657	4.9049	2.3591
C4	1.5289	2.1708	2.1708		1.0835	1.0835	1.5419	2.1614	2.1614	2.5476	2.7952	2.7952	3.4925	2.7641
H5	2.1457	2.4943	3.0511	1.0835		1.7511	2.1640	3.0544	2.5030	2.7769	3.1246	2.5856	3.7717	2.9285
H6	2.1457	3.0511	2.4943	1.0835	1.7511		2.1640	2.5030	3.0544	2.7769	2.5856	3.1246	3.7717	2.9285
C7	2.5290	2.7996	2.7996	1.5419	2.1640	2.1640		1.0856	1.0856	1.5408	2.1739	2.1739	2.1769	4.1602
H8	2.7507	3.1238	2.5832	2.1614	3.0544	2.5030	1.0856		1.7498	2.1605	2.5096	3.0616	2.4973	4.4485
H9	2.7507	2.5832	3.1238	2.1614	2.5030	3.0544	1.0856	1.7498		2.1605	3.0616	2.5096	2.4973	4.4485
C10	3.9012	4.2273	4.2273	2.5476	2.7769	2.7769	1.5408	2.1605	2.1605		1.0845	1.0845	1.0840	5.3098
H11	4.2101	4.7657	4.4286	2.7952	3.1246	2.5856	2.1739	2.5096	3.0616	1.0845		1.7574	1.7568	5.4305
H12	4.2101	4.4286	4.7657	2.7952	2.5856	3.1246	2.1739	3.0616	2.5096	1.0845	1.7574		1.7568	5.4305
H13	4.6985	4.9049	4.9049	3.4925	3.7717	3.7717	2.1769	2.4973	2.4973	1.0840	1.7568	1.7568		6.2444
Cl14	1.8188	2.3591	2.3591	2.7641	2.9285	2.9285	4.1602	4.4485	4.4485	5.3098	5.4305	5.4305	6.2444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.251	C1	C4	H6	109.251
C1	C4	C7	110.883	H2	C1	H3	109.833
H2	C1	C4	111.621	H2	C1	Cl14	106.240
H3	C1	C4	111.621	H3	C1	Cl14	106.240
C4	C1	Cl14	111.014	C4	C7	H8	109.466
C4	C7	H9	109.466	C4	C7	C10	111.463
H5	C4	H6	107.817	H5	C4	C7	109.790
H6	C4	C7	109.790	C7	C10	H11	110.596
C7	C10	H12	110.596	C7	C10	H13	110.864
H8	C7	H9	107.402	H8	C7	C10	109.477
H9	C7	C10	109.477	H11	C10	H12	108.237
H11	C10	H13	108.227	H12	C10	H13	108.227

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

using model chemistry: HF/3-21G*

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	-0.473	-0.153
2	H	0.258	0.126
3	H	0.258	0.126
4	C	-0.422	0.034
5	H	0.233	0.033
6	H	0.233	0.033
7	C	-0.431	0.106
8	H	0.211	-0.009
9	H	0.211	-0.009
10	C	-0.581	-0.282
11	H	0.204	0.069
12	H	0.204	0.069
13	H	0.206	0.079
14	Cl	-0.109	-0.222

	x	y	z	Total
	2.171	1.578	0.000	2.684
CHELPG	2.208	1.555	0.000	2.701
AIM
ESP

	x	y	z
x	7.854	1.573	0.000
y	1.573	8.022	0.000
z	0.000	0.000	6.045

<r²>	258.703
(<r²>)^1/2	16.084

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

using model chemistry: HF/3-21G*

States and conformations

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