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	hartrees
Energy at 0K	-616.884993
Energy at 298.15K	-616.894988
HF Energy	-616.200676
Nuclear repulsion energy	219.437783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3013	25.94
2	A'	3149	2967	22.13
3	A'	3112	2932	21.23
4	A'	3106	2926	17.49
5	A'	3094	2915	14.58
6	A'	1575	1484	5.83
7	A'	1562	1472	2.17
8	A'	1555	1465	0.83
9	A'	1550	1460	1.09
10	A'	1474	1389	2.81
11	A'	1450	1366	9.07
12	A'	1399	1318	18.37
13	A'	1313	1237	8.34
14	A'	1165	1098	2.59
15	A'	1116	1051	1.42
16	A'	1076	1014	4.82
17	A'	941	887	1.29
18	A'	800	754	36.89
19	A'	408	384	1.49
20	A'	347	326	2.12
21	A'	162	153	1.48
22	A"	3217	3031	15.84
23	A"	3195	3011	33.20
24	A"	3167	2984	13.79
25	A"	3139	2958	6.82
26	A"	1565	1475	7.72
27	A"	1371	1292	0.15
28	A"	1357	1279	1.28
29	A"	1284	1209	0.37
30	A"	1159	1092	0.47
31	A"	968	912	1.02
32	A"	821	773	0.00
33	A"	763	719	4.17
34	A"	263	248	0.04
35	A"	119	112	0.66
36	A"	113	107	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	-0.991	0.000
H2	0.716	-1.326	0.886
H3	0.716	-1.326	-0.886
C4	0.000	0.514	0.000
H5	-0.581	0.811	0.880
H6	-0.581	0.811	-0.880
C7	1.346	1.234	0.000
H8	1.925	0.925	-0.878
H9	1.925	0.925	0.878
C10	1.188	2.751	0.000
H11	0.637	3.085	-0.884
H12	0.637	3.085	0.884
H13	2.159	3.252	0.000
Cl14	-1.400	-1.841	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0914	1.0914	1.5157	2.1430	2.1430	2.5151	2.7401	2.7401	3.8769	4.1966	4.1966	4.6841	1.7892
H2	1.0914		1.7728	2.1645	2.4997	3.0608	2.7815	3.1052	2.5549	4.1986	4.7535	4.4115	4.8806	2.3518
H3	1.0914	1.7728		2.1645	3.0608	2.4997	2.7815	2.5549	3.1052	4.1986	4.4115	4.7535	4.8806	2.3518
C4	1.5157	2.1645	2.1645		1.0955	1.0955	1.5264	2.1555	2.1555	2.5324	2.7920	2.7920	3.4865	2.7398
H5	2.1430	2.4997	3.0608	1.0955		1.7598	2.1607	3.0639	2.5092	2.7693	3.1255	2.5802	3.7743	2.9109
H6	2.1430	3.0608	2.4997	1.0955	1.7598		2.1607	2.5092	3.0639	2.7693	2.5802	3.1255	3.7743	2.9109
C7	2.5151	2.7815	2.7815	1.5264	2.1607	2.1607		1.0967	1.0967	1.5248	2.1700	2.1700	2.1750	4.1228
H8	2.7401	3.1052	2.5549	2.1555	3.0639	2.5092	1.0967		1.7569	2.1562	2.5149	3.0709	2.4978	4.4134
H9	2.7401	2.5549	3.1052	2.1555	2.5092	3.0639	1.0967	1.7569		2.1562	3.0709	2.5149	2.4978	4.4134
C10	3.8769	4.1986	4.1986	2.5324	2.7693	2.7693	1.5248	2.1562	2.1562		1.0937	1.0937	1.0932	5.2707
H11	4.1966	4.7535	4.4115	2.7920	3.1255	2.5802	2.1700	2.5149	3.0709	1.0937		1.7678	1.7684	5.4031
H12	4.1966	4.4115	4.7535	2.7920	2.5802	3.1255	2.1700	3.0709	2.5149	1.0937	1.7678		1.7684	5.4031
H13	4.6841	4.8806	4.8806	3.4865	3.7743	3.7743	2.1750	2.4978	2.4978	1.0932	1.7684	1.7684		6.2130
Cl14	1.7892	2.3518	2.3518	2.7398	2.9109	2.9109	4.1228	4.4134	4.4134	5.2707	5.4031	5.4031	6.2130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.253	C1	C4	H6	109.253
C1	C4	C7	111.530	H2	C1	H3	108.611
H2	C1	C4	111.203	H2	C1	Cl14	106.945
H3	C1	C4	111.203	H3	C1	Cl14	106.945
C4	C1	Cl14	111.725	C4	C7	H8	109.427
C4	C7	H9	109.427	C4	C7	C10	112.187
H5	C4	H6	106.878	H5	C4	C7	109.905
H6	C4	C7	109.905	C7	C10	H11	110.858
C7	C10	H12	110.858	C7	C10	H13	111.293
H8	C7	H9	106.449	H8	C7	C10	109.592
H9	C7	C10	109.592	H11	C10	H12	107.836
H11	C10	H13	107.928	H12	C10	H13	107.928

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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