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	hartrees
Energy at 0K	-617.965882
Energy at 298.15K	-617.975734
Nuclear repulsion energy	233.619804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3028	14.93
2	A	3142	3021	19.27
3	A	3127	3007	23.14
4	A	3124	3003	24.69
5	A	3092	2972	13.25
6	A	3075	2956	0.79
7	A	3048	2930	15.14
8	A	3047	2929	27.25
9	A	3030	2913	17.63
10	A	1500	1442	5.19
11	A	1491	1433	9.01
12	A	1489	1431	0.60
13	A	1479	1421	6.96
14	A	1464	1408	0.73
15	A	1406	1352	5.67
16	A	1403	1348	4.35
17	A	1388	1334	0.37
18	A	1319	1268	10.97
19	A	1312	1261	8.62
20	A	1256	1208	15.21
21	A	1177	1132	8.61
22	A	1132	1089	2.60
23	A	1090	1048	3.49
24	A	1045	1005	2.24
25	A	1001	962	9.89
26	A	969	931	6.49
27	A	855	822	9.32
28	A	793	762	11.43
29	A	623	599	22.40
30	A	457	440	1.22
31	A	385	371	2.21
32	A	322	310	1.28
33	A	249	239	0.14
34	A	230	221	0.06
35	A	211	203	1.15
36	A	115	110	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	1.456	-0.008
H2	-1.503	1.472	-1.089
H3	-2.281	1.231	0.486
H4	-1.008	2.455	0.305
C5	-0.267	0.439	0.356
H6	-0.134	0.400	1.442
Cl7	-0.874	-1.222	-0.070
C8	1.071	0.697	-0.324
H9	1.337	1.741	-0.103
H10	0.930	0.637	-1.410
C11	2.202	-0.223	0.118
H12	2.372	-0.152	1.199
H13	1.977	-1.266	-0.118
H14	3.137	0.044	-0.383

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0939	1.0923	1.0961	1.5179	2.1578	2.7181	2.5404	2.6867	2.7852	3.9156	4.2149	4.2869	4.7023
H2	1.0939		1.7730	1.7756	2.1637	3.0701	2.9477	2.7941	3.0177	2.5918	4.2489	4.7829	4.5326	4.9048
H3	1.0923	1.7730		1.7750	2.1677	2.4926	2.8819	3.4891	3.7006	3.7758	4.7269	4.9054	4.9726	5.6135
H4	1.0961	1.7756	1.7750		2.1492	2.5070	3.6991	2.7945	2.4856	3.1629	4.1852	4.3615	4.7897	4.8444
C5	1.5179	2.1637	2.1677	2.1492		1.0942	1.8192	1.5231	2.1164	2.1428	2.5673	2.8320	2.8578	3.5055
H6	2.1578	3.0701	2.4926	2.5070	1.0942		2.3374	2.1582	2.5196	3.0528	2.7559	2.5769	3.1084	3.7621
Cl7	2.7181	2.9477	2.8819	3.6991	1.8192	2.3374		2.7448	3.6973	2.9167	3.2401	3.6457	2.8519	4.2180
C8	2.5404	2.7941	3.4891	2.7945	1.5231	2.1582	2.7448		1.0990	1.0967	1.5239	2.1751	2.1724	2.1674
H9	2.6867	3.0177	3.7006	2.4856	2.1164	2.5196	3.6973	1.0990		1.7583	2.1572	2.5193	3.0743	2.4889
H10	2.7852	2.5918	3.7758	3.1629	2.1428	3.0528	2.9167	1.0967	1.7583		2.1663	3.0828	2.5271	2.5048
C11	3.9156	4.2489	4.7269	4.1852	2.5673	2.7559	3.2401	1.5239	2.1572	2.1663		1.0956	1.0932	1.0940
H12	4.2149	4.7829	4.9054	4.3615	2.8320	2.5769	3.6457	2.1751	2.5193	3.0828	1.0956		1.7694	1.7681
H13	4.2869	4.5326	4.9726	4.7897	2.8578	3.1084	2.8519	2.1724	3.0743	2.5271	1.0932	1.7694		1.7702
H14	4.7023	4.9048	5.6135	4.8444	3.5055	3.7621	4.2180	2.1674	2.4889	2.5048	1.0940	1.7681	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.346	C1	C5	Cl7	108.741
C1	C5	C8	113.311	H2	C1	H3	108.383
H2	C1	H4	108.342	H2	C1	C5	110.826
H3	C1	H4	108.405	H3	C1	C5	111.246
H4	C1	C5	109.557	C5	C8	H9	106.509
C5	C8	H10	108.665	C5	C8	C11	114.820
H6	C5	Cl7	103.909	H6	C5	C8	110.010
Cl7	C5	C8	110.100	C8	C11	H12	111.214
C8	C11	H13	111.143	C8	C11	H14	110.694
H9	C8	H10	106.413	H9	C8	C11	109.591
H10	C8	C11	110.447	H12	C11	H13	107.875
H12	C11	H14	107.705	H13	C11	H14	108.066

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.445
2	H	0.158
3	H	0.160
4	H	0.146
5	C	-0.026
6	H	0.154
7	Cl	-0.196
8	C	-0.218
9	H	0.132
10	H	0.142
11	C	-0.452
12	H	0.138
13	H	0.166
14	H	0.141

	x	y	z	Total
	0.817	2.039	0.354	2.224
CHELPG
AIM
ESP

	x	y	z
x	8.904	0.207	0.041
y	0.207	9.085	0.144
z	0.041	0.144	7.069

<r²>	181.208
(<r²>)^1/2	13.461

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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