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	hartrees
Energy at 0K	-618.010834
Energy at 298.15K	-618.020701
Nuclear repulsion energy	234.566215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3029	14.39
2	A	3155	3021	18.99
3	A	3141	3008	22.38
4	A	3138	3005	23.09
5	A	3103	2971	14.68
6	A	3086	2955	0.71
7	A	3059	2930	17.50
8	A	3058	2928	22.89
9	A	3042	2913	17.92
10	A	1501	1437	5.74
11	A	1492	1429	6.79
12	A	1488	1425	1.42
13	A	1477	1415	6.94
14	A	1463	1401	0.66
15	A	1408	1348	4.03
16	A	1400	1341	5.48
17	A	1386	1327	0.29
18	A	1315	1260	11.51
19	A	1308	1252	7.76
20	A	1254	1201	15.09
21	A	1177	1128	8.41
22	A	1136	1088	2.48
23	A	1090	1044	2.54
24	A	1050	1006	2.88
25	A	1000	958	9.72
26	A	966	925	5.78
27	A	858	822	9.48
28	A	792	758	10.33
29	A	629	602	22.32
30	A	455	436	1.04
31	A	385	369	2.08
32	A	318	304	1.20
33	A	246	236	0.13
34	A	233	224	0.72
35	A	223	213	0.42
36	A	116	111	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.347	1.436	-0.010
H2	-1.512	1.443	-1.089
H3	-2.291	1.200	0.481
H4	-1.037	2.439	0.298
C5	-0.272	0.437	0.359
H6	-0.139	0.401	1.442
Cl7	-0.851	-1.225	-0.070
C8	1.059	0.711	-0.320
H9	1.319	1.752	-0.092
H10	0.916	0.655	-1.403
C11	2.189	-0.208	0.116
H12	2.358	-0.141	1.194
H13	1.960	-1.247	-0.124
H14	3.121	0.060	-0.385

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0918	1.0901	1.0938	1.5137	2.1545	2.7074	2.5324	2.6854	2.7695	3.9016	4.2029	4.2606	4.6905
H2	1.0918		1.7701	1.7727	2.1559	3.0629	2.9313	2.7822	3.0168	2.5714	4.2278	4.7643	4.4972	4.8864
H3	1.0901	1.7701		1.7726	2.1620	2.4887	2.8730	3.4792	3.6962	3.7589	4.7100	4.8904	4.9424	5.5984
H4	1.0938	1.7727	1.7726		2.1438	2.5038	3.6867	2.7858	2.4841	3.1443	4.1764	4.3568	4.7694	4.8387
C5	1.5137	2.1559	2.1620	2.1438		1.0922	1.8116	1.5188	2.1120	2.1358	2.5553	2.8187	2.8376	3.4939
H6	2.1545	3.0629	2.4887	2.5038	1.0922		2.3320	2.1531	2.5106	3.0452	2.7475	2.5667	3.0947	3.7527
Cl7	2.7074	2.9313	2.8730	3.6867	1.8116	2.3320		2.7312	3.6837	2.9040	3.2113	3.6153	2.8123	4.1873
C8	2.5324	2.7822	3.4792	2.7858	1.5188	2.1531	2.7312		1.0967	1.0946	1.5196	2.1685	2.1642	2.1632
H9	2.6854	3.0168	3.6962	2.4841	2.1120	2.5106	3.6837	1.0967		1.7562	2.1544	2.5137	3.0673	2.4896
H10	2.7695	2.5714	3.7589	3.1443	2.1358	3.0452	2.9040	1.0946	1.7562		2.1617	3.0756	2.5190	2.5013
C11	3.9016	4.2278	4.7100	4.1764	2.5553	2.7475	3.2113	1.5196	2.1544	2.1617		1.0934	1.0912	1.0916
H12	4.2029	4.7643	4.8904	4.3568	2.8187	2.5667	3.6153	2.1685	2.5137	3.0756	1.0934		1.7662	1.7653
H13	4.2606	4.4972	4.9424	4.7694	2.8376	3.0947	2.8123	2.1642	3.0673	2.5190	1.0912	1.7662		1.7679
H14	4.6905	4.8864	5.5984	4.8387	3.4939	3.7527	4.1873	2.1632	2.4896	2.5013	1.0916	1.7653	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.497	C1	C5	Cl7	108.687
C1	C5	C8	113.252	H2	C1	H3	108.435
H2	C1	H4	108.398	H2	C1	C5	110.634
H3	C1	H4	108.519	H3	C1	C5	111.226
H4	C1	C5	109.556	C5	C8	H9	106.589
C5	C8	H10	108.538	C5	C8	C11	114.492
H6	C5	Cl7	104.091	H6	C5	C8	110.030
Cl7	C5	C8	109.878	C8	C11	H12	111.128
C8	C11	H13	110.917	C8	C11	H14	110.810
H9	C8	H10	106.537	H9	C8	C11	109.805
H10	C8	C11	110.514	H12	C11	H13	107.894
H12	C11	H14	107.782	H13	C11	H14	108.178

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.404
2	H	0.145
3	H	0.147
4	H	0.132
5	C	-0.013
6	H	0.139
7	Cl	-0.196
8	C	-0.193
9	H	0.118
10	H	0.129
11	C	-0.411
12	H	0.125
13	H	0.153
14	H	0.127

	x	y	z	Total
	0.770	2.013	0.354	2.185
CHELPG
AIM
ESP

	x	y	z
x	8.884	0.187	0.039
y	0.187	9.038	0.136
z	0.039	0.136	7.046

<r²>	179.660
(<r²>)^1/2	13.404

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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