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	hartrees
Energy at 0K	-618.051926
Energy at 298.15K	-618.061827
Nuclear repulsion energy	234.341173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3020	23.27
2	A	3141	3011	29.66
3	A	3129	3000	34.76
4	A	3124	2995	33.19
5	A	3101	2972	12.24
6	A	3079	2952	3.36
7	A	3055	2928	13.04
8	A	3054	2928	38.93
9	A	3038	2912	21.67
10	A	1522	1459	10.02
11	A	1514	1451	9.43
12	A	1508	1445	3.02
13	A	1497	1435	10.19
14	A	1480	1418	1.51
15	A	1428	1369	6.13
16	A	1419	1360	9.47
17	A	1400	1342	0.48
18	A	1335	1280	20.26
19	A	1321	1267	1.91
20	A	1274	1221	13.96
21	A	1185	1136	7.44
22	A	1142	1095	1.85
23	A	1103	1058	4.47
24	A	1054	1010	2.50
25	A	1011	969	11.30
26	A	976	935	7.02
27	A	861	825	9.68
28	A	799	766	11.52
29	A	620	595	27.50
30	A	460	441	1.14
31	A	388	372	2.45
32	A	321	308	1.01
33	A	250	240	0.16
34	A	239	229	0.63
35	A	226	216	0.28
36	A	113	108	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	1.448	-0.008
H2	-1.503	1.457	-1.086
H3	-2.278	1.222	0.485
H4	-1.018	2.449	0.297
C5	-0.266	0.442	0.358
H6	-0.132	0.403	1.441
Cl7	-0.865	-1.222	-0.070
C8	1.064	0.700	-0.324
H9	1.332	1.742	-0.110
H10	0.919	0.635	-1.406
C11	2.190	-0.218	0.118
H12	2.364	-0.143	1.194
H13	1.962	-1.259	-0.110
H14	3.123	0.039	-0.386

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0911	1.0894	1.0931	1.5113	2.1524	2.7111	2.5306	2.6828	2.7724	3.8989	4.2004	4.2658	4.6883
H2	1.0911		1.7671	1.7701	2.1554	3.0616	2.9352	2.7827	3.0114	2.5777	4.2299	4.7657	4.5097	4.8885
H3	1.0894	1.7671		1.7685	2.1613	2.4877	2.8767	3.4776	3.6949	3.7604	4.7083	4.8900	4.9485	5.5966
H4	1.0931	1.7701	1.7685		2.1437	2.5054	3.6924	2.7890	2.4875	3.1533	4.1755	4.3543	4.7748	4.8393
C5	1.5113	2.1554	2.1613	2.1437		1.0912	1.8201	1.5169	2.1120	2.1344	2.5544	2.8209	2.8425	3.4928
H6	2.1524	3.0616	2.4877	2.5054	1.0912		2.3368	2.1521	2.5177	3.0436	2.7434	2.5668	3.0911	3.7498
Cl7	2.7111	2.9352	2.8767	3.6924	1.8201	2.3368		2.7354	3.6895	2.9018	3.2215	3.6319	2.8280	4.1948
C8	2.5306	2.7827	3.4776	2.7890	1.5169	2.1521	2.7354		1.0962	1.0941	1.5185	2.1691	2.1662	2.1631
H9	2.6828	3.0114	3.6949	2.4875	2.1120	2.5177	3.6895	1.0962		1.7531	2.1515	2.5138	3.0666	2.4863
H10	2.7724	2.5777	3.7604	3.1533	2.1344	3.0436	2.9018	1.0941	1.7531		2.1601	3.0750	2.5214	2.5005
C11	3.8989	4.2299	4.7083	4.1755	2.5544	2.7434	3.2215	1.5185	2.1515	2.1601		1.0928	1.0903	1.0910
H12	4.2004	4.7657	4.8900	4.3543	2.8209	2.5668	3.6319	2.1691	2.5138	3.0750	1.0928		1.7635	1.7622
H13	4.2658	4.5097	4.9485	4.7748	2.8425	3.0911	2.8280	2.1662	3.0666	2.5214	1.0903	1.7635		1.7636
H14	4.6883	4.8885	5.5966	4.8393	3.4928	3.7498	4.1948	2.1631	2.4863	2.5005	1.0910	1.7622	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.561	C1	C5	Cl7	108.589
C1	C5	C8	113.378	H2	C1	H3	108.279
H2	C1	H4	108.273	H2	C1	C5	110.807
H3	C1	H4	108.250	H3	C1	C5	111.381
H4	C1	C5	109.757	C5	C8	H9	106.743
C5	C8	H10	108.585	C5	C8	C11	114.611
H6	C5	Cl7	103.949	H6	C5	C8	110.145
Cl7	C5	C8	109.785	C8	C11	H12	111.288
C8	C11	H13	111.211	C8	C11	H14	110.917
H9	C8	H10	106.339	H9	C8	C11	109.685
H10	C8	C11	110.495	H12	C11	H13	107.761
H12	C11	H14	107.601	H13	C11	H14	107.899

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

using model chemistry: B1B95/6-311G*

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	-0.615
2	H	0.237
3	H	0.247
4	H	0.224
5	C	-0.347
6	H	0.267
7	Cl	-0.099
8	C	-0.417
9	H	0.224
10	H	0.236
11	C	-0.642
12	H	0.216
13	H	0.247
14	H	0.224

	x	y	z	Total
	0.883	2.153	0.372	2.356
CHELPG
AIM
ESP

	x	y	z
x	8.908	0.285	0.056
y	0.285	9.395	0.206
z	0.056	0.206	6.978

<r²>	180.644
(<r²>)^1/2	13.440

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

using model chemistry: B1B95/6-311G*

States and conformations

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