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	hartrees
Energy at 0K	-614.975482
Energy at 298.15K	-614.985454
Nuclear repulsion energy	231.622066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3038	15.74
2	A	3169	3025	14.74
3	A	3163	3019	10.10
4	A	3151	3008	17.31
5	A	3148	3005	4.45
6	A	3120	2978	1.62
7	A	3078	2938	15.06
8	A	3076	2936	17.31
9	A	3062	2923	9.85
10	A	1573	1502	10.07
11	A	1566	1495	14.44
12	A	1561	1490	4.24
13	A	1551	1481	11.81
14	A	1529	1460	3.94
15	A	1468	1402	13.15
16	A	1466	1399	18.57
17	A	1417	1353	1.06
18	A	1367	1305	5.76
19	A	1357	1296	9.04
20	A	1277	1219	20.51
21	A	1213	1158	14.17
22	A	1151	1098	3.93
23	A	1118	1068	1.68
24	A	1051	1003	7.38
25	A	1046	999	11.39
26	A	1007	962	13.97
27	A	869	829	8.14
28	A	825	787	19.62
29	A	590	564	29.63
30	A	470	448	1.33
31	A	382	365	3.40
32	A	325	310	2.04
33	A	259	248	0.22
34	A	241	230	0.06
35	A	223	213	1.70
36	A	125	120	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	1.482	-0.016
H2	-1.480	1.453	-1.098
H3	-2.266	1.253	0.484
H4	-1.010	2.494	0.269
C5	-0.242	0.495	0.382
H6	-0.110	0.439	1.464
Cl7	-0.883	-1.243	-0.069
C8	1.082	0.710	-0.335
H9	1.388	1.747	-0.132
H10	0.913	0.620	-1.414
C11	2.184	-0.253	0.119
H12	2.384	-0.134	1.190
H13	1.877	-1.286	-0.064
H14	3.112	-0.060	-0.427

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0934	1.0923	1.0968	1.5173	2.1791	2.7609	2.5453	2.7263	2.7736	3.9151	4.2196	4.2306	4.7137
H2	1.0934		1.7776	1.7812	2.1542	3.0766	2.9464	2.7739	3.0405	2.5528	4.2208	4.7621	4.4532	4.8814
H3	1.0923	1.7776		1.7792	2.1644	2.5046	2.9066	3.4893	3.7390	3.7560	4.7128	4.9038	4.8898	5.6113
H4	1.0968	1.7812	1.7792		2.1449	2.5417	3.7545	2.8144	2.5437	3.1681	4.2155	4.3901	4.7674	4.8992
C5	1.5173	2.1542	2.1644	2.1449		1.0912	1.9064	1.5206	2.1188	2.1386	2.5522	2.8180	2.8029	3.4948
H6	2.1791	3.0766	2.5046	2.5417	1.0912		2.4037	2.1747	2.5498	3.0593	2.7480	2.5735	3.0426	3.7696
Cl7	2.7609	2.9464	2.9066	3.7545	1.9064	2.4037		2.7836	3.7554	2.9168	3.2291	3.6725	2.7604	4.1827
C8	2.5453	2.7739	3.4893	2.8144	1.5206	2.1747	2.7836		1.0995	1.0956	1.5328	2.1755	2.1653	2.1740
H9	2.7263	3.0405	3.7390	2.5437	2.1188	2.5498	3.7554	1.0995		1.7709	2.1667	2.5053	3.0720	2.5149
H10	2.7736	2.5528	3.7560	3.1681	2.1386	3.0593	2.9168	1.0956	1.7709		2.1745	3.0839	2.5264	2.5050
C11	3.9151	4.2208	4.7128	4.2155	2.5522	2.7480	3.2291	1.5328	2.1667	2.1745		1.0955	1.0931	1.0940
H12	4.2196	4.7621	4.9038	4.3901	2.8180	2.5735	3.6725	2.1755	2.5053	3.0839	1.0955		1.7762	1.7750
H13	4.2306	4.4532	4.8898	4.7674	2.8029	3.0426	2.7604	2.1653	3.0720	2.5264	1.0931	1.7762		1.7778
H14	4.7137	4.8814	5.6113	4.8992	3.4948	3.7696	4.1827	2.1740	2.5149	2.5050	1.0940	1.7750	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.285	C1	C5	Cl7	106.941
C1	C5	C8	113.826	H2	C1	H3	108.839
H2	C1	H4	108.833	H2	C1	C5	110.148
H3	C1	H4	108.733	H3	C1	C5	111.029
H4	C1	C5	109.215	C5	C8	H9	106.825
C5	C8	H10	108.568	C5	C8	C11	113.412
H6	C5	Cl7	103.238	H6	C5	C8	111.685
Cl7	C5	C8	108.101	C8	C11	H12	110.633
C8	C11	H13	109.969	C8	C11	H14	110.598
H9	C8	H10	107.559	H9	C8	C11	109.703
H10	C8	C11	110.547	H12	C11	H13	108.504
H12	C11	H14	108.326	H13	C11	H14	108.751

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: mPW1PW91/3-21G

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
1	C	-0.603
2	H	0.240
3	H	0.244
4	H	0.227
5	C	-0.417
6	H	0.278
7	Cl	-0.069
8	C	-0.424
9	H	0.232
10	H	0.242
11	C	-0.629
12	H	0.212
13	H	0.247
14	H	0.219

	x	y	z	Total
	1.027	2.591	0.430	2.820
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	183.113
(<r²>)^1/2	13.532

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)