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	hartrees
Energy at 0K	-618.079994
Energy at 298.15K	-618.089861
Nuclear repulsion energy	231.933667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3038	18.00
2	A	3123	3029	19.95
3	A	3108	3015	27.82
4	A	3102	3009	30.79
5	A	3079	2987	11.71
6	A	3057	2965	4.23
7	A	3034	2943	10.21
8	A	3033	2942	36.97
9	A	3013	2922	21.02
10	A	1480	1435	4.98
11	A	1469	1425	6.69
12	A	1467	1423	2.67
13	A	1457	1413	6.92
14	A	1446	1403	0.30
15	A	1401	1359	2.06
16	A	1396	1354	5.14
17	A	1385	1344	0.29
18	A	1316	1277	7.10
19	A	1304	1265	11.66
20	A	1244	1207	16.90
21	A	1171	1135	9.99
22	A	1128	1094	2.94
23	A	1085	1052	2.48
24	A	1040	1009	1.96
25	A	1000	970	8.72
26	A	968	939	6.75
27	A	850	825	8.38
28	A	795	772	11.13
29	A	598	580	27.53
30	A	459	446	1.40
31	A	386	374	3.04
32	A	324	314	1.73
33	A	253	246	0.16
34	A	236	229	0.04
35	A	214	207	1.40
36	A	116	113	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	1.482	-0.009
H2	-1.489	1.499	-1.097
H3	-2.275	1.266	0.488
H4	-0.983	2.485	0.304
C5	-0.260	0.454	0.358
H6	-0.129	0.408	1.450
Cl7	-0.897	-1.228	-0.069
C8	1.086	0.691	-0.324
H9	1.367	1.738	-0.103
H10	0.942	0.633	-1.417
C11	2.210	-0.244	0.118
H12	2.386	-0.172	1.205
H13	1.969	-1.292	-0.115
H14	3.153	0.011	-0.391

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1013	1.0993	1.1036	1.5212	2.1678	2.7427	2.5504	2.6995	2.7956	3.9303	4.2352	4.3033	4.7227
H2	1.1013		1.7848	1.7869	2.1735	3.0873	2.9736	2.8072	3.0340	2.6012	4.2663	4.8076	4.5519	4.9258
H3	1.0993	1.7848		1.7859	2.1767	2.5033	2.9028	3.5047	3.7195	3.7925	4.7468	4.9302	4.9921	5.6398
H4	1.1036	1.7869	1.7859		2.1573	2.5213	3.7325	2.8093	2.4992	3.1783	4.2048	4.3847	4.8127	4.8694
C5	1.5212	2.1735	2.1767	2.1573		1.1009	1.8482	1.5271	2.1233	2.1518	2.5776	2.8476	2.8706	3.5217
H6	2.1678	3.0873	2.5033	2.5213	1.1009		2.3614	2.1689	2.5333	3.0696	2.7697	2.5929	3.1216	3.7839
Cl7	2.7427	2.9736	2.9028	3.7325	1.8482	2.3614		2.7710	3.7314	2.9434	3.2644	3.6765	2.8674	4.2473
C8	2.5504	2.8072	3.5047	2.8093	1.5271	2.1689	2.7710		1.1065	1.1040	1.5282	2.1853	2.1818	2.1774
H9	2.6995	3.0340	3.7195	2.4992	2.1233	2.5333	3.7314	1.1065		1.7692	2.1656	2.5295	3.0900	2.5013
H10	2.7956	2.6012	3.7925	3.1783	2.1518	3.0696	2.9434	1.1040	1.7692		2.1757	3.0998	2.5414	2.5152
C11	3.9303	4.2663	4.7468	4.2048	2.5776	2.7697	3.2644	1.5282	2.1656	2.1757		1.1033	1.1004	1.1014
H12	4.2352	4.8076	4.9302	4.3847	2.8476	2.5929	3.6765	2.1853	2.5295	3.0998	1.1033		1.7803	1.7798
H13	4.3033	4.5519	4.9921	4.8127	2.8706	3.1216	2.8674	2.1818	3.0900	2.5414	1.1004	1.7803		1.7821
H14	4.7227	4.9258	5.6398	4.8694	3.5217	3.7839	4.2473	2.1774	2.5013	2.5152	1.1014	1.7798	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.506	C1	C5	Cl7	108.588
C1	C5	C8	113.580	H2	C1	H3	108.394
H2	C1	H4	108.276	H2	C1	C5	110.933
H3	C1	H4	108.328	H3	C1	C5	111.303
H4	C1	C5	109.518	C5	C8	H9	106.364
C5	C8	H10	108.671	C5	C8	C11	115.056
H6	C5	Cl7	103.483	H6	C5	C8	110.189
Cl7	C5	C8	110.004	C8	C11	H12	111.262
C8	C11	H13	111.161	C8	C11	H14	110.752
H9	C8	H10	106.335	H9	C8	C11	109.528
H10	C8	C11	110.463	H12	C11	H13	107.781
H12	C11	H14	107.661	H13	C11	H14	108.073

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

using model chemistry: B3LYP/cc-pVDZ

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	0.056
2	H	0.032
3	H	0.032
4	H	0.024
5	C	-0.146
6	H	0.048
7	Cl	-0.154
8	C	0.010
9	H	0.014
10	H	0.020
11	C	-0.006
12	H	0.017
13	H	0.037
14	H	0.018

	x	y	z	Total
	0.803	1.993	0.355	2.178
CHELPG
AIM
ESP

	x	y	z
x	8.866	0.193	0.050
y	0.193	9.159	0.176
z	0.050	0.176	6.935

<r²>	183.781
(<r²>)^1/2	13.557

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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