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	hartrees
Energy at 0K	-42.913469
Energy at 298.15K	-42.923230
Nuclear repulsion energy	103.020483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3032	39.85
2	A	3097	3018	40.32
3	A	3083	3004	52.04
4	A	3073	2994	42.78
5	A	3066	2988	4.62
6	A	3034	2957	5.51
7	A	2992	2915	21.76
8	A	2989	2913	50.88
9	A	2971	2895	29.92
10	A	1529	1490	9.19
11	A	1520	1481	13.40
12	A	1518	1480	1.57
13	A	1505	1467	10.67
14	A	1494	1456	1.51
15	A	1435	1398	17.83
16	A	1433	1396	1.19
17	A	1395	1359	1.31
18	A	1327	1294	6.24
19	A	1315	1281	17.69
20	A	1255	1223	18.85
21	A	1184	1154	10.75
22	A	1134	1105	2.63
23	A	1095	1067	3.24
24	A	1035	1008	0.69
25	A	1016	990	11.36
26	A	978	953	9.38
27	A	843	821	8.24
28	A	797	776	14.90
29	A	549	535	34.30
30	A	449	437	2.34
31	A	366	357	5.19
32	A	312	304	2.24
33	A	236	230	0.38
34	A	224	219	0.13
35	A	204	199	1.59
36	A	105	102	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.769	-0.872	0.003
H2	1.935	-0.872	-1.081
H3	2.635	-0.410	0.488
H4	1.696	-1.916	0.343
C5	0.471	-0.131	0.359
H6	0.329	-0.063	1.443
Cl7	0.704	1.729	-0.135
C8	-0.790	-0.681	-0.338
H9	-0.815	-1.764	-0.128
H10	-0.669	-0.574	-1.425
C11	-2.119	-0.036	0.123
H12	-2.267	-0.163	1.205
H13	-2.130	1.037	-0.097
H14	-2.971	-0.501	-0.390

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0963	1.0948	1.1006	1.5365	2.1911	2.8138	2.5885	2.7369	2.8416	3.9788	4.2705	4.3429	4.7706
H2	1.0963		1.7787	1.7819	2.1829	3.0986	3.0285	2.8304	3.0441	2.6438	4.3107	4.8356	4.5976	4.9680
H3	1.0948	1.7787		1.7806	2.1863	2.5203	2.9486	3.5338	3.7573	3.8221	4.7831	4.9608	5.0151	5.6753
H4	1.1006	1.7819	1.7806		2.1649	2.5515	3.8077	2.8578	2.5591	3.2439	4.2587	4.4181	4.8535	4.9313
C5	1.5365	2.1829	2.1863	2.1649		1.0952	1.9389	1.5421	2.1350	2.1634	2.6024	2.8658	2.8879	3.5417
H6	2.1911	3.0986	2.5203	2.5515	1.0952		2.4176	2.1924	2.5827	3.0797	2.7814	2.6089	3.1037	3.8001
Cl7	2.8138	3.0285	2.9486	3.8077	1.9389	2.4176		2.8432	3.8096	2.9758	3.3397	3.7693	2.9182	4.3065
C8	2.5885	2.8304	3.5338	2.8578	1.5421	2.1924	2.8432		1.1036	1.0990	1.5481	2.1983	2.1930	2.1892
H9	2.7369	3.0441	3.7573	2.5591	2.1350	2.5827	3.8096	1.1036		1.7669	2.1799	2.5395	3.0954	2.5126
H10	2.8416	2.6438	3.8221	3.2439	2.1634	3.0797	2.9758	1.0990	1.7669		2.1883	3.1049	2.5484	2.5247
C11	3.9788	4.3107	4.7831	4.2587	2.6024	2.7814	3.3397	1.5481	2.1799	2.1883		1.0995	1.0957	1.0978
H12	4.2705	4.8356	4.9608	4.4181	2.8658	2.6089	3.7693	2.1983	2.5395	3.1049	1.0995		1.7767	1.7759
H13	4.3429	4.5976	5.0151	4.8535	2.8879	3.1037	2.9182	2.1930	3.0954	2.5484	1.0957	1.7767		1.7772
H14	4.7706	4.9680	5.6753	4.9313	3.5417	3.8001	4.3065	2.1892	2.5126	2.5247	1.0978	1.7759	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.630	C1	C5	Cl7	107.556
C1	C5	C8	114.444	H2	C1	H3	108.538
H2	C1	H4	108.410	H2	C1	C5	110.907
H3	C1	H4	108.401	H3	C1	C5	111.266
H4	C1	C5	109.240	C5	C8	H9	106.414
C5	C8	H10	108.839	C5	C8	C11	114.730
H6	C5	Cl7	102.039	H6	C5	C8	111.335
Cl7	C5	C8	108.994	C8	C11	H12	111.132
C8	C11	H13	110.939	C8	C11	H14	110.505
H9	C8	H10	106.681	H9	C8	C11	109.440
H10	C8	C11	110.370	H12	C11	H13	108.071
H12	C11	H14	107.841	H13	C11	H14	108.234

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

using model chemistry: B3LYP/CEP-121G

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	-0.433
2	H	0.165
3	H	0.175
4	H	0.149
5	C	-0.261
6	H	0.185
7	Cl	-0.081
8	C	-0.182
9	H	0.136
10	H	0.154
11	C	-0.460
12	H	0.139
13	H	0.165
14	H	0.150

	x	y	z	Total
	-0.413	-2.765	0.530	2.845
CHELPG
AIM
ESP

	x	y	z
x	8.831	0.219	-0.010
y	0.219	10.049	-0.391
z	-0.010	-0.391	7.146

<r²>	139.472
(<r²>)^1/2	11.810

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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