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	hartrees
Energy at 0K	-618.087446
Energy at 298.15K	-618.097486
HF Energy	-618.087446
Nuclear repulsion energy	234.002197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	17.62
2	A	3140	3004	22.84
3	A	3131	2996	33.92
4	A	3127	2991	21.72
5	A	3107	2972	5.48
6	A	3085	2951	3.74
7	A	3057	2924	17.80
8	A	3056	2923	29.05
9	A	3044	2912	18.59
10	A	1518	1453	7.45
11	A	1514	1448	11.09
12	A	1512	1446	0.50
13	A	1492	1427	8.94
14	A	1484	1419	2.29
15	A	1430	1368	4.91
16	A	1418	1356	8.03
17	A	1412	1350	0.98
18	A	1341	1283	5.84
19	A	1328	1271	10.15
20	A	1269	1214	15.40
21	A	1191	1140	8.53
22	A	1141	1091	2.05
23	A	1105	1057	3.65
24	A	1052	1006	1.69
25	A	1019	975	7.58
26	A	985	942	7.35
27	A	866	828	8.13
28	A	811	776	11.62
29	A	630	603	21.75
30	A	468	448	1.18
31	A	394	377	2.24
32	A	331	317	1.12
33	A	266	255	0.13
34	A	252	241	0.21
35	A	223	214	0.84
36	A	132	126	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.296	1.481	-0.004
H2	-1.469	1.496	-1.080
H3	-2.242	1.282	0.496
H4	-0.943	2.467	0.303
C5	-0.256	0.438	0.353
H6	-0.117	0.400	1.432
Cl7	-0.905	-1.209	-0.069
C8	1.081	0.672	-0.332
H9	1.358	1.710	-0.126
H10	0.937	0.596	-1.412
C11	2.203	-0.249	0.123
H12	2.364	-0.164	1.199
H13	1.973	-1.289	-0.102
H14	3.137	0.007	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0897	1.0880	1.0916	1.5149	2.1496	2.7188	2.5321	2.6671	2.7848	3.9055	4.1891	4.2860	4.6867
H2	1.0897		1.7679	1.7697	2.1544	3.0559	2.9424	2.7819	2.9914	2.5907	4.2398	4.7581	4.5345	4.8919
H3	1.0880	1.7679		1.7687	2.1625	2.4844	2.8835	3.4785	3.6786	3.7711	4.7163	4.8788	4.9737	5.5968
H4	1.0916	1.7697	1.7687		2.1421	2.4957	3.6949	2.7783	2.4599	3.1588	4.1599	4.3196	4.7722	4.8123
C5	1.5149	2.1544	2.1625	2.1421		1.0889	1.8200	1.5205	2.1103	2.1366	2.5639	2.8186	2.8568	3.4975
H6	2.1496	3.0559	2.4844	2.4957	1.0889		2.3372	2.1497	2.5139	3.0397	2.7417	2.5548	3.0941	3.7432
Cl7	2.7188	2.9424	2.8835	3.6949	1.8200	2.3372		2.7480	3.6942	2.9081	3.2583	3.6584	2.8792	4.2321
C8	2.5321	2.7819	3.4785	2.7783	1.5205	2.1497	2.7480		1.0941	1.0921	1.5217	2.1657	2.1672	2.1618
H9	2.6671	2.9914	3.6786	2.4599	2.1103	2.5139	3.6942	1.0941		1.7531	2.1482	2.5059	3.0619	2.4756
H10	2.7848	2.5907	3.7711	3.1588	2.1366	3.0397	2.9081	1.0921	1.7531		2.1616	3.0709	2.5187	2.5021
C11	3.9055	4.2398	4.7163	4.1599	2.5639	2.7417	3.2583	1.5217	2.1482	2.1616		1.0912	1.0886	1.0894
H12	4.1891	4.7581	4.8788	4.3196	2.8186	2.5548	3.6584	2.1657	2.5059	3.0709	1.0912		1.7636	1.7624
H13	4.2860	4.5345	4.9737	4.7722	2.8568	3.0941	2.8792	2.1672	3.0619	2.5187	1.0886	1.7636		1.7636
H14	4.6867	4.8919	5.5968	4.8123	3.4975	3.7432	4.2321	2.1618	2.4756	2.5021	1.0894	1.7624	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.211	C1	C5	Cl7	108.885
C1	C5	C8	113.062	H2	C1	H3	108.545
H2	C1	H4	108.437	H2	C1	C5	110.547
H3	C1	H4	108.478	H3	C1	C5	111.303
H4	C1	C5	109.458	C5	C8	H9	106.496
C5	C8	H10	108.625	C5	C8	C11	114.874
H6	C5	Cl7	104.084	H6	C5	C8	109.837
Cl7	C5	C8	110.380	C8	C11	H12	110.885
C8	C11	H13	111.165	C8	C11	H14	110.685
H9	C8	H10	106.622	H9	C8	C11	109.334
H10	C8	C11	110.507	H12	C11	H13	108.006
H12	C11	H14	107.836	H13	C11	H14	108.136

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-1.056
2	H	0.266
3	H	0.304
4	H	0.262
5	C	0.459
6	H	0.235
7	Cl	-0.475
8	C	-0.344
9	H	0.262
10	H	0.281
11	C	-0.963
12	H	0.255
13	H	0.281
14	H	0.233

	x	y	z	Total
	0.870	2.062	0.373	2.269
CHELPG
AIM
ESP

	x	y	z
x	10.400	0.097	0.056
y	0.097	10.401	0.045
z	0.056	0.045	8.459

<r²>	181.178
(<r²>)^1/2	13.460

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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