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	hartrees
Energy at 0K	-617.992956
Energy at 298.15K	-618.002944
HF Energy	-617.992956
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3015	18.69
2	A	3165	3002	24.47
3	A	3158	2996	28.59
4	A	3152	2990	29.63
5	A	3130	2968	10.83
6	A	3108	2948	3.36
7	A	3079	2920	20.20
8	A	3075	2917	23.94
9	A	3060	2902	20.55
10	A	1544	1464	7.89
11	A	1540	1461	11.74
12	A	1538	1459	0.81
13	A	1521	1443	7.31
14	A	1513	1435	1.18
15	A	1456	1381	5.30
16	A	1447	1372	8.32
17	A	1429	1356	0.37
18	A	1355	1285	14.19
19	A	1346	1276	8.44
20	A	1291	1224	15.73
21	A	1204	1142	7.33
22	A	1150	1091	2.49
23	A	1120	1062	4.26
24	A	1062	1007	1.64
25	A	1029	976	9.98
26	A	994	943	7.71
27	A	874	829	9.36
28	A	816	774	12.63
29	A	639	607	23.75
30	A	469	445	1.31
31	A	398	377	2.24
32	A	335	318	1.21
33	A	260	247	0.18
34	A	253	240	0.21
35	A	221	209	1.03
36	A	122	116	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.300	1.487	-0.005
H2	-1.474	1.504	-1.085
H3	-2.251	1.291	0.496
H4	-0.944	2.476	0.304
C5	-0.258	0.438	0.354
H6	-0.119	0.405	1.438
Cl7	-0.910	-1.213	-0.069
C8	1.086	0.675	-0.331
H9	1.366	1.716	-0.117
H10	0.946	0.606	-1.416
C11	2.212	-0.252	0.122
H12	2.371	-0.176	1.204
H13	1.984	-1.295	-0.114
H14	3.151	0.011	-0.374

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0944	1.0928	1.0962	1.5213	2.1559	2.7289	2.5415	2.6783	2.7947	3.9208	4.2079	4.3053	4.7038
H2	1.0944		1.7750	1.7767	2.1645	3.0678	2.9554	2.7947	3.0082	2.6019	4.2574	4.7801	4.5536	4.9116
H3	1.0928	1.7750		1.7753	2.1724	2.4936	2.8964	3.4929	3.6933	3.7875	4.7369	4.9011	4.9995	5.6194
H4	1.0962	1.7767	1.7753		2.1515	2.5017	3.7087	2.7872	2.4681	3.1665	4.1757	4.3403	4.7929	4.8276
C5	1.5213	2.1645	2.1724	2.1515		1.0939	1.8244	1.5272	2.1198	2.1472	2.5751	2.8310	2.8722	3.5121
H6	2.1559	3.0678	2.4936	2.5017	1.0939		2.3485	2.1573	2.5180	3.0531	2.7561	2.5680	3.1179	3.7592
Cl7	2.7289	2.9554	2.8964	3.7087	1.8244	2.3485		2.7600	3.7095	2.9271	3.2717	3.6688	2.8952	4.2521
C8	2.5415	2.7947	3.4929	2.7872	1.5272	2.1573	2.7600		1.0987	1.0967	1.5270	2.1751	2.1760	2.1693
H9	2.6783	3.0082	3.6933	2.4681	2.1198	2.5180	3.7095	1.0987		1.7598	2.1551	2.5167	3.0736	2.4816
H10	2.7947	2.6019	3.7875	3.1665	2.1472	3.0531	2.9271	1.0967	1.7598		2.1693	3.0836	2.5277	2.5106
C11	3.9208	4.2574	4.7369	4.1757	2.5751	2.7561	3.2717	1.5270	2.1551	2.1693		1.0960	1.0933	1.0943
H12	4.2079	4.7801	4.9011	4.3403	2.8310	2.5680	3.6688	2.1751	2.5167	3.0836	1.0960		1.7713	1.7699
H13	4.3053	4.5536	4.9995	4.7929	2.8722	3.1179	2.8952	2.1760	3.0736	2.5277	1.0933	1.7713		1.7706
H14	4.7038	4.9116	5.6194	4.8276	3.5121	3.7592	4.2521	2.1693	2.4816	2.5106	1.0943	1.7699	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.976	C1	C5	Cl7	108.962
C1	C5	C8	112.952	H2	C1	H3	108.500
H2	C1	H4	108.397	H2	C1	C5	110.629
H3	C1	H4	108.393	H3	C1	C5	111.351
H4	C1	C5	109.493	C5	C8	H9	106.511
C5	C8	H10	108.723	C5	C8	C11	114.942
H6	C5	Cl7	104.369	H6	C5	C8	109.676
Cl7	C5	C8	110.557	C8	C11	H12	110.977
C8	C11	H13	111.208	C8	C11	H14	110.621
H9	C8	H10	106.560	H9	C8	C11	109.240
H10	C8	C11	110.473	H12	C11	H13	108.010
H12	C11	H14	107.820	H13	C11	H14	108.074

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

using model chemistry: wB97X-D/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	-0.487
2	H	0.184
3	H	0.190
4	H	0.172
5	C	-0.227
6	H	0.203
7	Cl	-0.105
8	C	-0.290
9	H	0.165
10	H	0.176
11	C	-0.500
12	H	0.162
13	H	0.190
14	H	0.170

	x	y	z	Total
	0.881	2.124	0.379	2.331
CHELPG
AIM
ESP

	x	y	z
x	8.138	0.348	0.051
y	0.348	8.591	0.221
z	0.051	0.221	6.601

<r²>	181.820
(<r²>)^1/2	13.484

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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