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	hartrees
Energy at 0K	-618.067082
Energy at 298.15K	-618.076832
HF Energy	-618.067082
Nuclear repulsion energy	232.550116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3028	22.23
2	A	3067	3020	24.55
3	A	3051	3004	35.30
4	A	3046	3000	30.92
5	A	3025	2978	9.15
6	A	3003	2958	4.15
7	A	2983	2937	23.98
8	A	2981	2935	35.08
9	A	2961	2916	21.03
10	A	1478	1455	5.55
11	A	1470	1448	9.00
12	A	1468	1446	0.43
13	A	1456	1434	8.44
14	A	1442	1420	0.88
15	A	1386	1365	5.37
16	A	1382	1360	4.13
17	A	1364	1343	0.73
18	A	1303	1283	5.33
19	A	1291	1271	10.60
20	A	1231	1212	15.80
21	A	1153	1135	9.20
22	A	1103	1086	2.67
23	A	1070	1053	3.30
24	A	1011	996	1.34
25	A	986	971	6.96
26	A	952	937	7.38
27	A	828	816	7.64
28	A	780	768	12.08
29	A	569	561	28.24
30	A	454	447	1.39
31	A	377	371	3.66
32	A	318	313	1.66
33	A	241	237	0.17
34	A	225	222	0.12
35	A	210	207	1.11
36	A	106	105	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	1.480	-0.008
H2	-1.484	1.494	-1.089
H3	-2.265	1.266	0.489
H4	-0.978	2.476	0.302
C5	-0.258	0.454	0.358
H6	-0.125	0.405	1.442
Cl7	-0.895	-1.226	-0.069
C8	1.082	0.690	-0.327
H9	1.361	1.731	-0.109
H10	0.938	0.626	-1.412
C11	2.205	-0.244	0.119
H12	2.365	-0.176	1.201
H13	1.969	-1.284	-0.121
H14	3.145	0.016	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0940	1.0923	1.0966	1.5188	2.1629	2.7395	2.5453	2.6906	2.7893	3.9228	4.2142	4.2949	4.7100
H2	1.0940		1.7750	1.7767	2.1633	3.0726	2.9644	2.7956	3.0185	2.5932	4.2538	4.7809	4.5368	4.9121
H3	1.0923	1.7750		1.7765	2.1690	2.4958	2.8981	3.4932	3.7041	3.7789	4.7327	4.9018	4.9801	5.6198
H4	1.0966	1.7767	1.7765		2.1470	2.5131	3.7215	2.7981	2.4885	3.1670	4.1907	4.3609	4.7958	4.8488
C5	1.5188	2.1633	2.1690	2.1470		1.0935	1.8466	1.5237	2.1142	2.1431	2.5711	2.8267	2.8652	3.5090
H6	2.1629	3.0726	2.4958	2.5131	1.0935		2.3527	2.1611	2.5248	3.0539	2.7569	2.5687	3.1115	3.7622
Cl7	2.7395	2.9644	2.8981	3.7215	1.8466	2.3527		2.7654	3.7194	2.9314	3.2570	3.6530	2.8649	4.2379
C8	2.5453	2.7956	3.4932	2.7981	1.5237	2.1611	2.7654		1.0994	1.0965	1.5274	2.1757	2.1739	2.1709
H9	2.6906	3.0185	3.7041	2.4885	2.1142	2.5248	3.7194	1.0994		1.7599	2.1603	2.5229	3.0758	2.4894
H10	2.7893	2.5932	3.7789	3.1670	2.1431	3.0539	2.9314	1.0965	1.7599		2.1703	3.0845	2.5260	2.5140
C11	3.9228	4.2538	4.7327	4.1907	2.5711	2.7569	3.2570	1.5274	2.1603	2.1703		1.0959	1.0930	1.0943
H12	4.2142	4.7809	4.9018	4.3609	2.8267	2.5687	3.6530	2.1757	2.5229	3.0845	1.0959		1.7700	1.7704
H13	4.2949	4.5368	4.9801	4.7958	2.8652	3.1115	2.8649	2.1739	3.0758	2.5260	1.0930	1.7700		1.7717
H14	4.7100	4.9121	5.6198	4.8488	3.5090	3.7622	4.2379	2.1709	2.4894	2.5140	1.0943	1.7704	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.726	C1	C5	Cl7	108.589
C1	C5	C8	113.562	H2	C1	H3	108.558
H2	C1	H4	108.401	H2	C1	C5	110.728
H3	C1	H4	108.502	H3	C1	C5	111.291
H4	C1	C5	109.287	C5	C8	H9	106.289
C5	C8	H10	108.652	C5	C8	C11	114.848
H6	C5	Cl7	103.308	H6	C5	C8	110.246
Cl7	C5	C8	109.903	C8	C11	H12	110.996
C8	C11	H13	111.034	C8	C11	H14	110.712
H9	C8	H10	106.542	H9	C8	C11	109.577
H10	C8	C11	110.535	H12	C11	H13	107.924
H12	C11	H14	107.859	H13	C11	H14	108.188

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

using model chemistry: B97D3/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	-0.630
2	H	0.139
3	H	0.177
4	H	0.135
5	C	0.543
6	H	0.133
7	Cl	-0.525
8	C	-0.064
9	H	0.094
10	H	0.149
11	C	-0.574
12	H	0.134
13	H	0.189
14	H	0.101

	x	y	z	Total
	0.874	2.082	0.359	2.286
CHELPG
AIM
ESP

	x	y	z
x	10.994	0.072	0.052
y	0.072	10.976	0.027
z	0.052	0.027	8.784

<r²>	183.216
(<r²>)^1/2	13.536

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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