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	hartrees
Energy at 0K	-42.909253
Energy at 298.15K	-42.919025
Nuclear repulsion energy	99.232546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2994	63.98
2	A'	3060	2982	28.75
3	A'	3007	2931	30.64
4	A'	2983	2907	28.54
5	A'	2975	2899	48.36
6	A'	1536	1496	10.63
7	A'	1521	1482	1.17
8	A'	1515	1477	1.34
9	A'	1497	1459	1.38
10	A'	1434	1398	3.49
11	A'	1387	1352	6.85
12	A'	1346	1311	18.47
13	A'	1273	1241	19.22
14	A'	1122	1093	4.25
15	A'	1065	1038	4.10
16	A'	1023	997	5.89
17	A'	900	877	0.78
18	A'	675	658	57.49
19	A'	386	377	2.09
20	A'	314	306	5.34
21	A'	152	148	2.39
22	A"	3145	3064	31.21
23	A"	3073	2995	102.53
24	A"	3058	2980	0.96
25	A"	3013	2937	11.62
26	A"	1522	1484	9.20
27	A"	1325	1292	0.10
28	A"	1307	1273	1.20
29	A"	1233	1202	0.59
30	A"	1092	1065	0.43
31	A"	937	913	1.02
32	A"	800	780	0.00
33	A"	751	732	5.10
34	A"	236	230	0.04
35	A"	107	105	0.10
36	A"	96	94	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.183	-0.676	0.000
H2	-1.217	-1.299	0.897
H3	-1.217	-1.299	-0.897
C4	0.000	0.303	0.000
H5	-0.065	0.953	0.883
H6	-0.065	0.953	-0.883
C7	1.362	-0.452	0.000
H8	1.419	-1.108	-0.883
H9	1.419	-1.108	0.883
C10	2.571	0.520	0.000
H11	2.558	1.167	-0.888
H12	2.558	1.167	0.888
H13	3.521	-0.033	0.000
Cl14	-2.845	0.261	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0929	1.0929	1.5356	2.1645	2.1645	2.5546	2.7813	2.7813	3.9398	4.2637	4.2637	4.7469	1.9084
H2	1.0929		1.7947	2.2035	2.5303	3.0941	2.8597	3.1872	2.6438	4.2975	4.8502	4.5098	4.9857	2.4266
H3	1.0929	1.7947		2.2035	3.0941	2.5303	2.8597	2.6438	3.1872	4.2975	4.5098	4.8502	4.9857	2.4266
C4	1.5356	2.2035	2.2035		1.0987	1.0987	1.5573	2.1875	2.1875	2.5805	2.8422	2.8422	3.5365	2.8453
H5	2.1645	2.5303	3.0941	1.0987		1.7669	2.1886	3.0936	2.5399	2.8139	3.1721	2.6316	3.8219	2.9982
H6	2.1645	3.0941	2.5303	1.0987	1.7669		2.1886	2.5399	3.0936	2.8139	2.6316	3.1721	3.8219	2.9982
C7	2.5546	2.8597	2.8597	1.5573	2.1886	2.1886		1.1015	1.1015	1.5509	2.1997	2.1997	2.1986	4.2670
H8	2.7813	3.1872	2.6438	2.1875	3.0936	2.5399	1.1015		1.7655	2.1806	2.5443	3.0996	2.5199	4.5649
H9	2.7813	2.6438	3.1872	2.1875	2.5399	3.0936	1.1015	1.7655		2.1806	3.0996	2.5443	2.5199	4.5649
C10	3.9398	4.2975	4.2975	2.5805	2.8139	2.8139	1.5509	2.1806	2.1806		1.0990	1.0990	1.0981	5.4225
H11	4.2637	4.8502	4.5098	2.8422	3.1721	2.6316	2.1997	2.5443	3.0996	1.0990		1.7755	1.7761	5.5500
H12	4.2637	4.5098	4.8502	2.8422	2.6316	3.1721	2.1997	3.0996	2.5443	1.0990	1.7755		1.7761	5.5500
H13	4.7469	4.9857	4.9857	3.5365	3.8219	3.8219	2.1986	2.5199	2.5199	1.0981	1.7761	1.7761		6.3723
Cl14	1.9084	2.4266	2.4266	2.8453	2.9982	2.9982	4.2670	4.5649	4.5649	5.4225	5.5500	5.5500	6.3723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.387	C1	C4	H6	109.387
C1	C4	C7	111.375	H2	C1	H3	110.381
H2	C1	C4	112.838	H2	C1	Cl14	104.605
H3	C1	C4	112.838	H3	C1	Cl14	104.605
C4	C1	Cl14	110.950	C4	C7	H8	109.528
C4	C7	H9	109.528	C4	C7	C10	112.241
H5	C4	H6	107.041	H5	C4	C7	109.775
H6	C4	C7	109.775	C7	C10	H11	111.074
C7	C10	H12	111.074	C7	C10	H13	111.036
H8	C7	H9	106.523	H8	C7	C10	109.428
H9	C7	C10	109.428	H11	C10	H12	107.759
H11	C10	H13	107.873	H12	C10	H13	107.873

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

using model chemistry: B3LYP/CEP-121G

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	-0.499
2	H	0.194
3	H	0.194
4	C	-0.166
5	H	0.148
6	H	0.148
7	C	-0.204
8	H	0.130
9	H	0.130
10	C	-0.473
11	H	0.146
12	H	0.146
13	H	0.152
14	Cl	-0.045

	x	y	z	Total
	2.720	-1.097	0.000	2.933
CHELPG
AIM
ESP

	x	y	z
x	11.384	-0.726	0.000
y	-0.726	7.688	0.000
z	0.000	0.000	6.933

<r²>	176.069
(<r²>)^1/2	13.269

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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