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	hartrees
Energy at 0K	-617.896942
Energy at 298.15K	-617.906803
Nuclear repulsion energy	230.431138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3038	19.90
2	A	3159	3025	21.36
3	A	3145	3012	30.81
4	A	3139	3006	30.05
5	A	3128	2996	1.45
6	A	3093	2962	5.03
7	A	3058	2928	12.58
8	A	3057	2928	34.19
9	A	3033	2904	20.77
10	A	1549	1483	10.72
11	A	1540	1475	14.79
12	A	1538	1473	2.20
13	A	1527	1462	11.42
14	A	1515	1451	2.09
15	A	1460	1399	17.17
16	A	1459	1397	6.15
17	A	1420	1360	1.24
18	A	1360	1302	3.06
19	A	1342	1285	16.23
20	A	1279	1225	19.12
21	A	1211	1160	12.47
22	A	1160	1111	3.43
23	A	1117	1070	2.54
24	A	1066	1021	0.85
25	A	1039	995	15.93
26	A	1005	963	11.62
27	A	868	832	8.25
28	A	820	786	16.81
29	A	568	544	33.57
30	A	468	448	2.02
31	A	380	364	4.49
32	A	322	308	2.18
33	A	244	234	0.31
34	A	230	220	0.13
35	A	212	203	1.62
36	A	114	109	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.274	1.529	-0.011
H2	-1.444	1.537	-1.092
H3	-2.227	1.336	0.488
H4	-0.922	2.524	0.291
C5	-0.231	0.493	0.366
H6	-0.105	0.426	1.450
Cl7	-0.941	-1.229	-0.068
C8	1.109	0.671	-0.334
H9	1.426	1.707	-0.137
H10	0.956	0.592	-1.418
C11	2.205	-0.294	0.121
H12	2.386	-0.207	1.200
H13	1.927	-1.330	-0.093
H14	3.147	-0.080	-0.395

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0945	1.0929	1.0978	1.5170	2.1721	2.7788	2.5531	2.7085	2.7981	3.9291	4.2277	4.2928	4.7195
H2	1.0945		1.7744	1.7774	2.1647	3.0808	2.9925	2.8006	3.0294	2.5998	4.2587	4.7921	4.5372	4.9167
H3	1.0929	1.7744		1.7757	2.1695	2.5016	2.9225	3.4994	3.7246	3.7836	4.7357	4.9159	4.9701	5.6263
H4	1.0978	1.7774	1.7757		2.1468	2.5329	3.7707	2.8202	2.5232	3.1909	4.2127	4.3855	4.8089	4.8792
C5	1.5170	2.1647	2.1695	2.1468		1.0937	1.9126	1.5226	2.1153	2.1455	2.5716	2.8349	2.8627	3.5096
H6	2.1721	3.0808	2.5016	2.5329	1.0937		2.3966	2.1717	2.5504	3.0627	2.7597	2.5820	3.0974	3.7721
Cl7	2.7788	2.9925	2.9225	3.7707	1.9126	2.3966		2.8077	3.7723	2.9565	3.2873	3.7040	2.8703	4.2588
C8	2.5531	2.8006	3.4994	2.8202	1.5226	2.1717	2.8077		1.1016	1.0978	1.5289	2.1803	2.1751	2.1721
H9	2.7085	3.0294	3.7246	2.5232	2.1153	2.5504	3.7723	1.1016		1.7618	2.1624	2.5248	3.0786	2.4937
H10	2.7981	2.5998	3.7836	3.1909	2.1455	3.0627	2.9565	1.0978	1.7618		2.1713	3.0884	2.5292	2.5097
C11	3.9291	4.2587	4.7357	4.2127	2.5716	2.7597	3.2873	1.5289	2.1624	2.1713		1.0969	1.0941	1.0952
H12	4.2277	4.7921	4.9159	4.3855	2.8349	2.5820	3.7040	2.1803	2.5248	3.0884	1.0969		1.7724	1.7711
H13	4.2928	4.5372	4.9701	4.8089	2.8627	3.0974	2.8703	2.1751	3.0786	2.5292	1.0941	1.7724		1.7724
H14	4.7195	4.9167	5.6263	4.8792	3.5096	3.7721	4.2588	2.1721	2.4937	2.5097	1.0952	1.7711	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.581	C1	C5	Cl7	107.681
C1	C5	C8	114.272	H2	C1	H3	108.424
H2	C1	H4	108.339	H2	C1	C5	110.938
H3	C1	H4	108.301	H3	C1	C5	111.421
H4	C1	C5	109.330	C5	C8	H9	106.321
C5	C8	H10	108.845	C5	C8	C11	114.860
H6	C5	Cl7	102.271	H6	C5	C8	111.150
Cl7	C5	C8	109.108	C8	C11	H12	111.209
C8	C11	H13	110.953	C8	C11	H14	110.657
H9	C8	H10	106.463	H9	C8	C11	109.511
H10	C8	C11	110.441	H12	C11	H13	107.989
H12	C11	H14	107.791	H13	C11	H14	108.111

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

using model chemistry: B3PW91/6-31G

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	-0.459
2	H	0.186
3	H	0.189
4	H	0.171
5	C	-0.318
6	H	0.215
7	Cl	-0.083
8	C	-0.287
9	H	0.170
10	H	0.182
11	C	-0.479
12	H	0.158
13	H	0.191
14	H	0.163

	x	y	z	Total
	1.140	2.566	0.432	2.841
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>	185.604
(<r²>)^1/2	13.624

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

using model chemistry: B3PW91/6-31G

States and conformations

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