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	hartrees
Energy at 0K	-617.960411
Energy at 298.15K	-617.970287
Nuclear repulsion energy	233.226872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3030	16.64
2	A	3152	3021	20.22
3	A	3139	3008	24.68
4	A	3134	3004	28.47
5	A	3104	2975	15.22
6	A	3087	2959	1.27
7	A	3058	2931	9.78
8	A	3058	2930	34.93
9	A	3041	2914	18.25
10	A	1514	1451	6.33
11	A	1506	1443	10.42
12	A	1504	1441	0.87
13	A	1494	1432	7.23
14	A	1480	1418	0.79
15	A	1423	1364	5.37
16	A	1419	1360	6.98
17	A	1400	1341	0.40
18	A	1328	1273	16.15
19	A	1322	1267	5.81
20	A	1268	1215	14.76
21	A	1184	1134	8.09
22	A	1137	1090	2.77
23	A	1099	1053	4.20
24	A	1049	1006	2.05
25	A	1008	966	11.45
26	A	975	934	7.77
27	A	859	823	9.61
28	A	799	766	12.78
29	A	619	593	25.34
30	A	461	442	1.36
31	A	389	373	2.54
32	A	326	312	1.41
33	A	253	243	0.20
34	A	233	223	0.06
35	A	214	205	1.26
36	A	116	111	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	1.466	-0.009
H2	-1.495	1.481	-1.090
H3	-2.274	1.249	0.486
H4	-0.994	2.463	0.302
C5	-0.265	0.442	0.357
H6	-0.132	0.405	1.443
Cl7	-0.883	-1.223	-0.069
C8	1.076	0.694	-0.323
H9	1.347	1.736	-0.099
H10	0.935	0.637	-1.409
C11	2.204	-0.232	0.118
H12	2.374	-0.164	1.198
H13	1.975	-1.274	-0.122
H14	3.139	0.033	-0.384

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0939	1.0924	1.0960	1.5185	2.1581	2.7258	2.5415	2.6869	2.7849	3.9180	4.2190	4.2906	4.7039
H2	1.0939		1.7732	1.7755	2.1647	3.0709	2.9547	2.7963	3.0204	2.5928	4.2515	4.7869	4.5356	4.9068
H3	1.0924	1.7732		1.7742	2.1689	2.4931	2.8902	3.4907	3.7000	3.7771	4.7307	4.9103	4.9787	5.6163
H4	1.0960	1.7755	1.7742		2.1492	2.5064	3.7068	2.7938	2.4838	3.1599	4.1862	4.3650	4.7918	4.8440
C5	1.5185	2.1647	2.1689	2.1492		1.0946	1.8271	1.5240	2.1160	2.1439	2.5701	2.8355	2.8619	3.5079
H6	2.1581	3.0709	2.4931	2.5064	1.0946		2.3451	2.1587	2.5171	3.0538	2.7599	2.5818	3.1150	3.7653
Cl7	2.7258	2.9547	2.8902	3.7068	1.8271	2.3451		2.7530	3.7052	2.9263	3.2476	3.6522	2.8592	4.2259
C8	2.5415	2.7963	3.4907	2.7938	1.5240	2.1587	2.7530		1.0991	1.0969	1.5242	2.1759	2.1730	2.1677
H9	2.6869	3.0204	3.7000	2.4838	2.1160	2.5171	3.7052	1.0991		1.7584	2.1571	2.5196	3.0745	2.4891
H10	2.7849	2.5928	3.7771	3.1599	2.1439	3.0538	2.9263	1.0969	1.7584		2.1667	3.0836	2.5280	2.5048
C11	3.9180	4.2515	4.7307	4.1862	2.5701	2.7599	3.2476	1.5242	2.1571	2.1667		1.0957	1.0932	1.0941
H12	4.2190	4.7869	4.9103	4.3650	2.8355	2.5818	3.6522	2.1759	2.5196	3.0836	1.0957		1.7694	1.7681
H13	4.2906	4.5356	4.9787	4.7918	2.8619	3.1150	2.8592	2.1730	3.0745	2.5280	1.0932	1.7694		1.7697
H14	4.7039	4.9068	5.6163	4.8440	3.5079	3.7653	4.2259	2.1677	2.4891	2.5048	1.0941	1.7681	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.304	C1	C5	Cl7	108.778
C1	C5	C8	113.296	H2	C1	H3	108.395
H2	C1	H4	108.342	H2	C1	C5	110.867
H3	C1	H4	108.335	H3	C1	C5	111.302
H4	C1	C5	109.516	C5	C8	H9	106.411
C5	C8	H10	108.670	C5	C8	C11	114.945
H6	C5	Cl7	103.936	H6	C5	C8	109.959
Cl7	C5	C8	110.149	C8	C11	H12	111.256
C8	C11	H13	111.168	C8	C11	H14	110.697
H9	C8	H10	106.398	H9	C8	C11	109.558
H10	C8	C11	110.450	H12	C11	H13	107.871
H12	C11	H14	107.694	H13	C11	H14	108.007

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	-0.373
2	H	0.150
3	H	0.152
4	H	0.137
5	C	-0.221
6	H	0.174
7	Cl	-0.098
8	C	-0.222
9	H	0.133
10	H	0.144
11	C	-0.392
12	H	0.128
13	H	0.155
14	H	0.132

	x	y	z	Total
	0.858	2.101	0.368	2.299
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>	181.850
(<r²>)^1/2	13.485

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-)