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	hartrees
Energy at 0K	-617.937268
Energy at 298.15K	-617.947111
Nuclear repulsion energy	216.616620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3006	34.86
2	A'	3135	2990	17.72
3	A'	3077	2935	21.86
4	A'	3062	2920	28.07
5	A'	3051	2909	23.41
6	A'	1553	1481	11.52
7	A'	1540	1469	2.48
8	A'	1536	1465	1.01
9	A'	1524	1453	1.87
10	A'	1457	1390	4.22
11	A'	1412	1346	5.30
12	A'	1369	1306	19.59
13	A'	1295	1235	14.51
14	A'	1149	1096	4.87
15	A'	1102	1051	4.69
16	A'	1061	1012	7.51
17	A'	927	884	1.90
18	A'	705	673	52.71
19	A'	394	376	1.92
20	A'	325	310	4.91
21	A'	153	146	2.30
22	A"	3211	3062	14.22
23	A"	3148	3002	55.01
24	A"	3129	2985	9.83
25	A"	3088	2945	8.05
26	A"	1542	1470	10.48
27	A"	1350	1287	0.12
28	A"	1331	1270	0.96
29	A"	1259	1200	0.57
30	A"	1116	1064	0.20
31	A"	957	913	1.83
32	A"	815	777	0.00
33	A"	766	730	6.75
34	A"	242	231	0.04
35	A"	111	106	0.62
36	A"	105	100	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	-0.971	0.000
H2	0.778	-1.308	0.892
H3	0.778	-1.308	-0.892
C4	0.000	0.521	0.000
H5	-0.594	0.792	0.880
H6	-0.594	0.792	-0.880
C7	1.317	1.308	0.000
H8	1.911	1.026	-0.879
H9	1.911	1.026	0.879
C10	1.087	2.819	0.000
H11	0.522	3.130	-0.884
H12	0.522	3.130	0.884
H13	2.035	3.363	0.000
Cl14	-1.365	-1.924	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0893	1.0893	1.5124	2.1436	2.1436	2.5158	2.7414	2.7414	3.8807	4.2038	4.2038	4.6869	1.8764
H2	1.0893		1.7839	2.1781	2.5080	3.0707	2.8158	3.1412	2.5945	4.2332	4.7869	4.4453	4.9189	2.4017
H3	1.0893	1.7839		2.1781	3.0707	2.5080	2.8158	2.5945	3.1412	4.2332	4.4453	4.7869	4.9189	2.4017
C4	1.5124	2.1781	2.1781		1.0955	1.0955	1.5347	2.1636	2.1636	2.5424	2.8041	2.8041	3.4962	2.7996
H5	2.1436	2.5080	3.0707	1.0955		1.7597	2.1662	3.0696	2.5159	2.7764	3.1342	2.5907	3.7813	2.9568
H6	2.1436	3.0707	2.5080	1.0955	1.7597		2.1662	2.5159	3.0696	2.7764	2.5907	3.1342	3.7813	2.9568
C7	2.5158	2.8158	2.8158	1.5347	2.1662	2.1662		1.0975	1.0975	1.5282	2.1759	2.1759	2.1771	4.1998
H8	2.7414	3.1412	2.5945	2.1636	3.0696	2.5159	1.0975		1.7576	2.1599	2.5214	3.0765	2.5000	4.4953
H9	2.7414	2.5945	3.1412	2.1636	2.5159	3.0696	1.0975	1.7576		2.1599	3.0765	2.5214	2.5000	4.4953
C10	3.8807	4.2332	4.2332	2.5424	2.7764	2.7764	1.5282	2.1599	2.1599		1.0946	1.0946	1.0934	5.3389
H11	4.2038	4.7869	4.4453	2.8041	3.1342	2.5907	2.1759	2.5214	3.0765	1.0946		1.7681	1.7683	5.4664
H12	4.2038	4.4453	4.7869	2.8041	2.5907	3.1342	2.1759	3.0765	2.5214	1.0946	1.7681		1.7683	5.4664
H13	4.6869	4.9189	4.9189	3.4962	3.7813	3.7813	2.1771	2.5000	2.5000	1.0934	1.7683	1.7683		6.2860
Cl14	1.8764	2.4017	2.4017	2.7996	2.9568	2.9568	4.1998	4.4953	4.4953	5.3389	5.4664	5.4664	6.2860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.524	C1	C4	H6	109.524
C1	C4	C7	111.299	H2	C1	H3	109.938
H2	C1	C4	112.672	H2	C1	Cl14	105.037
H3	C1	C4	112.672	H3	C1	Cl14	105.037
C4	C1	Cl14	110.947	C4	C7	H8	109.438
C4	C7	H9	109.438	C4	C7	C10	112.207
H5	C4	H6	106.865	H5	C4	C7	109.763
H6	C4	C7	109.763	C7	C10	H11	111.033
C7	C10	H12	111.033	C7	C10	H13	111.202
H8	C7	H9	106.394	H8	C7	C10	109.597
H9	C7	C10	109.597	H11	C10	H12	107.734
H11	C10	H13	107.842	H12	C10	H13	107.842

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

using model chemistry: B1B95/6-31G

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	-0.474
2	H	0.212
3	H	0.212
4	C	-0.272
5	H	0.176
6	H	0.176
7	C	-0.299
8	H	0.155
9	H	0.155
10	C	-0.456
11	H	0.157
12	H	0.157
13	H	0.158
14	Cl	-0.058

	x	y	z	Total
	2.275	1.795	0.000	2.898
CHELPG
AIM
ESP

	x	y	z
x	8.222	1.804	0.000
y	1.804	8.670	0.000
z	0.000	0.000	6.216

<r²>	261.145
(<r²>)^1/2	16.160

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

using model chemistry: B1B95/6-31G

States and conformations

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