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	hartrees
Energy at 0K	-616.298988
Energy at 298.15K	-616.309169
HF Energy	-616.298988
Nuclear repulsion energy	234.008410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	2944	43.21
2	A	3244	2934	46.83
3	A	3237	2929	13.85
4	A	3221	2914	8.00
5	A	3214	2907	46.74
6	A	3189	2885	7.03
7	A	3166	2864	35.00
8	A	3160	2859	31.38
9	A	3148	2848	21.09
10	A	1623	1469	5.09
11	A	1615	1461	6.24
12	A	1613	1459	2.60
13	A	1606	1453	7.57
14	A	1597	1445	0.71
15	A	1543	1396	1.13
16	A	1542	1394	5.54
17	A	1522	1377	0.26
18	A	1443	1305	8.46
19	A	1431	1294	19.43
20	A	1372	1241	18.00
21	A	1276	1154	7.49
22	A	1211	1095	1.71
23	A	1188	1075	5.12
24	A	1097	992	2.44
25	A	1088	984	5.29
26	A	1040	941	6.20
27	A	908	821	11.17
28	A	857	775	11.23
29	A	649	588	37.49
30	A	488	441	1.73
31	A	414	374	3.32
32	A	349	316	1.47
33	A	271	245	0.17
34	A	249	225	0.07
35	A	230	208	1.06
36	A	118	107	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.305	1.475	-0.006
H2	-1.478	1.493	-1.074
H3	-2.243	1.268	0.490
H4	-0.961	2.456	0.304
C5	-0.258	0.439	0.355
H6	-0.126	0.399	1.425
Cl7	-0.901	-1.210	-0.069
C8	1.079	0.675	-0.331
H9	1.355	1.706	-0.122
H10	0.942	0.600	-1.404
C11	2.207	-0.244	0.122
H12	2.365	-0.169	1.193
H13	1.994	-1.278	-0.113
H14	3.133	0.028	-0.369

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0825	1.0809	1.0848	1.5167	2.1436	2.7159	2.5359	2.6724	2.7872	3.9120	4.1964	4.2978	4.6823
H2	1.0825		1.7556	1.7588	2.1544	3.0447	2.9409	2.7858	2.9961	2.6002	4.2456	4.7613	4.5445	4.8894
H3	1.0809	1.7556		1.7575	2.1560	2.4728	2.8733	3.4735	3.6759	3.7653	4.7143	4.8783	4.9797	5.5841
H4	1.0848	1.7588	1.7575		2.1374	2.4873	3.6857	2.7819	2.4718	3.1595	4.1669	4.3300	4.7802	4.8079
C5	1.5167	2.1544	2.1560	2.1374		1.0791	1.8196	1.5214	2.1058	2.1349	2.5679	2.8200	2.8696	3.4917
H6	2.1436	3.0447	2.4728	2.4873	1.0791		2.3288	2.1472	2.5083	3.0300	2.7478	2.5653	3.1095	3.7383
Cl7	2.7159	2.9409	2.8733	3.6857	1.8196	2.3288		2.7471	3.6871	2.9080	3.2599	3.6530	2.8958	4.2305
C8	2.5359	2.7858	3.4735	2.7819	1.5214	2.1472	2.7471		1.0868	1.0842	1.5237	2.1650	2.1677	2.1538
H9	2.6724	2.9961	3.6759	2.4718	2.1058	2.5083	3.6871	1.0868		1.7421	2.1421	2.5029	3.0515	2.4575
H10	2.7872	2.6002	3.7653	3.1595	2.1349	3.0300	2.9080	1.0842	1.7421		2.1542	3.0592	2.5100	2.4899
C11	3.9120	4.2456	4.7143	4.1669	2.5679	2.7478	3.2599	1.5237	2.1421	2.1542		1.0849	1.0812	1.0834
H12	4.1964	4.7613	4.8783	4.3300	2.8200	2.5653	3.6530	2.1650	2.5029	3.0592	1.0849		1.7529	1.7513
H13	4.2978	4.5445	4.9797	4.7802	2.8696	3.1095	2.8958	2.1677	3.0515	2.5100	1.0812	1.7529		1.7519
H14	4.6823	4.8894	5.5841	4.8079	3.4917	3.7383	4.2305	2.1538	2.4575	2.4899	1.0834	1.7513	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.193	C1	C5	Cl7	108.648
C1	C5	C8	113.169	H2	C1	H3	108.483
H2	C1	H4	108.489	H2	C1	C5	110.861
H3	C1	H4	108.485	H3	C1	C5	111.083
H4	C1	C5	109.370	C5	C8	H9	106.492
C5	C8	H10	108.882	C5	C8	C11	114.983
H6	C5	Cl7	103.966	H6	C5	C8	110.159
Cl7	C5	C8	110.299	C8	C11	H12	111.074
C8	C11	H13	111.513	C8	C11	H14	110.262
H9	C8	H10	106.724	H9	C8	C11	109.136
H10	C8	C11	110.250	H12	C11	H13	108.046
H12	C11	H14	107.745	H13	C11	H14	108.063

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

using model chemistry: HF/daug-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	-1.408
2	H	0.390
3	H	0.291
4	H	0.392
5	C	0.528
6	H	0.407
7	Cl	-0.827
8	C	-0.545
9	H	0.386
10	H	0.433
11	C	-1.208
12	H	0.406
13	H	0.484
14	H	0.272

	x	y	z	Total
	0.949	2.213	0.412	2.443
CHELPG
AIM
ESP

	x	y	z
x	9.764	0.151	0.067
y	0.151	9.889	0.083
z	0.067	0.083	7.969

<r²>	181.852
(<r²>)^1/2	13.485

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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