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	hartrees
Energy at 0K	-617.993738
Energy at 298.15K	-618.003656
Nuclear repulsion energy	234.333883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3023	16.74
2	A	3175	3014	21.53
3	A	3163	3003	23.52
4	A	3158	2998	29.19
5	A	3129	2970	15.39
6	A	3111	2953	1.64
7	A	3083	2927	15.83
8	A	3083	2926	26.70
9	A	3066	2910	19.18
10	A	1538	1460	8.19
11	A	1529	1452	7.13
12	A	1524	1447	2.58
13	A	1514	1437	7.86
14	A	1501	1425	0.72
15	A	1446	1373	4.92
16	A	1436	1363	7.55
17	A	1414	1343	0.29
18	A	1342	1274	19.08
19	A	1334	1266	4.51
20	A	1282	1217	14.04
21	A	1196	1136	7.28
22	A	1151	1093	2.45
23	A	1112	1056	3.49
24	A	1063	1009	2.43
25	A	1018	967	11.51
26	A	983	933	6.92
27	A	869	825	10.06
28	A	807	766	11.26
29	A	630	598	25.75
30	A	462	438	1.16
31	A	393	373	2.29
32	A	322	306	1.26
33	A	252	239	0.15
34	A	244	232	0.90
35	A	226	215	0.31
36	A	117	111	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.340	1.443	-0.011
H2	-1.506	1.450	-1.091
H3	-2.286	1.213	0.481
H4	-1.025	2.445	0.296
C5	-0.270	0.439	0.359
H6	-0.137	0.407	1.443
Cl7	-0.858	-1.225	-0.070
C8	1.063	0.709	-0.318
H9	1.326	1.748	-0.087
H10	0.920	0.657	-1.402
C11	2.190	-0.215	0.115
H12	2.356	-0.155	1.194
H13	1.961	-1.253	-0.133
H14	3.124	0.055	-0.383

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0922	1.0907	1.0941	1.5139	2.1532	2.7118	2.5316	2.6852	2.7683	3.9018	4.2038	4.2641	4.6897
H2	1.0922		1.7708	1.7732	2.1570	3.0629	2.9356	2.7827	3.0194	2.5711	4.2283	4.7656	4.4990	4.8865
H3	1.0907	1.7708		1.7725	2.1634	2.4889	2.8789	3.4798	3.6959	3.7599	4.7123	4.8923	4.9495	5.5996
H4	1.0941	1.7732	1.7725		2.1440	2.5008	3.6913	2.7835	2.4818	3.1407	4.1755	4.3581	4.7717	4.8352
C5	1.5139	2.1570	2.1634	2.1440		1.0922	1.8158	1.5191	2.1122	2.1371	2.5565	2.8190	2.8427	3.4951
H6	2.1532	3.0629	2.4889	2.5008	1.0922		2.3389	2.1522	2.5062	3.0457	2.7504	2.5682	3.1049	3.7539
Cl7	2.7118	2.9356	2.8789	3.6913	1.8158	2.3389		2.7365	3.6890	2.9115	3.2158	3.6158	2.8197	4.1940
C8	2.5316	2.7827	3.4798	2.7835	1.5191	2.1522	2.7365		1.0969	1.0949	1.5195	2.1691	2.1653	2.1631
H9	2.6852	3.0194	3.6959	2.4818	2.1122	2.5062	3.6890	1.0969		1.7568	2.1534	2.5143	3.0676	2.4868
H10	2.7683	2.5711	3.7599	3.1407	2.1371	3.0457	2.9115	1.0949	1.7568		2.1613	3.0760	2.5182	2.5014
C11	3.9018	4.2283	4.7123	4.1755	2.5565	2.7504	3.2158	1.5195	2.1534	2.1613		1.0939	1.0916	1.0922
H12	4.2038	4.7656	4.8923	4.3581	2.8190	2.5682	3.6158	2.1691	2.5143	3.0760	1.0939		1.7671	1.7661
H13	4.2641	4.4990	4.9495	4.7717	2.8427	3.1049	2.8197	2.1653	3.0676	2.5182	1.0916	1.7671		1.7680
H14	4.6897	4.8865	5.5996	4.8352	3.4951	3.7539	4.1940	2.1631	2.4868	2.5014	1.0922	1.7661	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.372	C1	C5	Cl7	108.725
C1	C5	C8	113.161	H2	C1	H3	108.429
H2	C1	H4	108.396	H2	C1	C5	110.680
H3	C1	H4	108.442	H3	C1	C5	111.284
H4	C1	C5	109.533	C5	C8	H9	106.571
C5	C8	H10	108.596	C5	C8	C11	114.563
H6	C5	Cl7	104.310	H6	C5	C8	109.932
Cl7	C5	C8	109.963	C8	C11	H12	111.150
C8	C11	H13	110.982	C8	C11	H14	110.769
H9	C8	H10	106.553	H9	C8	C11	109.722
H10	C8	C11	110.469	H12	C11	H13	107.915
H12	C11	H14	107.781	H13	C11	H14	108.109

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-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	-0.479
2	H	0.183
3	H	0.188
4	H	0.171
5	C	-0.247
6	H	0.205
7	Cl	-0.093
8	C	-0.293
9	H	0.166
10	H	0.177
11	C	-0.494
12	H	0.161
13	H	0.189
14	H	0.167

	x	y	z	Total
	0.813	2.079	0.373	2.263
CHELPG
AIM
ESP

	x	y	z
x	8.201	0.295	0.047
y	0.295	8.608	0.206
z	0.047	0.206	6.564

<r²>	180.075
(<r²>)^1/2	13.419

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

using model chemistry: B1B95/6-31G*

States and conformations

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