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	hartrees
Energy at 0K	-2663.155893
Energy at 298.15K	-2663.166248
HF Energy	-2663.155893
Nuclear repulsion energy	250.978235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3566	0.05
2	A'	3555	3555	0.09
3	A'	3454	3454	1.32
4	A'	3386	3386	0.31
5	A'	1700	1700	3.45
6	A'	1693	1693	4.27
7	A'	1596	1596	0.93
8	A'	1423	1423	37.51
9	A'	1297	1297	13.70
10	A'	1183	1183	10.76
11	A'	990	990	1.71
12	A'	676	676	4.25
13	A'	422	422	0.66
14	A'	315	315	0.78
15	A'	261	261	0.20
16	A"	3564	3564	0.00
17	A"	3554	3554	0.03
18	A"	3386	3386	0.14
19	A"	1690	1690	0.91
20	A"	1688	1688	0.52
21	A"	1584	1584	1.50
22	A"	1492	1492	4.57
23	A"	1247	1247	3.85
24	A"	1064	1064	0.25
25	A"	1035	1035	1.83
26	A"	301	301	0.84
27	A"	243	243	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.872	-0.425	0.000
Br2	-0.649	0.772	0.000
H3	1.774	0.208	0.000
C4	0.872	-1.299	1.277
C5	0.872	-1.299	-1.277
H6	-0.023	-1.930	1.307
H7	1.758	-1.946	1.280
H8	0.891	-0.672	2.176
H9	-0.023	-1.930	-1.307
H10	1.758	-1.946	-1.280
H11	0.891	-0.672	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9353	1.1019	1.5478	1.5478	2.1855	2.1761	2.1898	2.1855	2.1761	2.1898
Br2	1.9353		2.4880	2.8694	2.8694	3.0662	3.8491	3.0315	3.0662	3.8491	3.0315
H3	1.1019	2.4880		2.1717	2.1717	3.0839	2.5053	2.5078	3.0839	2.5053	2.5078
C4	1.5478	2.8694	2.1717		2.5547	1.0957	1.0968	1.0956	2.8070	2.7822	3.5096
C5	1.5478	2.8694	2.1717	2.5547		2.8070	2.7822	3.5096	1.0957	1.0968	1.0956
H6	2.1855	3.0662	3.0839	1.0957	2.8070		1.7810	1.7811	2.6143	3.1405	3.8143
H7	2.1761	3.8491	2.5053	1.0968	2.7822	1.7810		1.7825	3.1405	2.5592	3.7833
H8	2.1898	3.0315	2.5078	1.0956	3.5096	1.7811	1.7825		3.8143	3.7833	4.3515
H9	2.1855	3.0662	3.0839	2.8070	1.0957	2.6143	3.1405	3.8143		1.7810	1.7811
H10	2.1761	3.8491	2.5053	2.7822	1.0968	3.1405	2.5592	3.7833	1.7810		1.7825
H11	2.1898	3.0315	2.5078	3.5096	1.0956	3.8143	3.7833	4.3515	1.7811	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.359	C1	C4	H7	109.562
C1	C4	H8	110.705	C1	C5	H9	110.359
C1	C5	H10	109.562	C1	C5	H11	110.705
Br2	C1	H3	106.767	Br2	C1	C4	110.437
Br2	C1	C5	110.437	H3	C1	C4	108.924
H3	C1	C5	108.924	C4	C1	C5	111.225
H6	C4	H7	108.647	H6	C4	H8	108.742
H7	C4	H8	108.781	H9	C5	H10	108.647
H9	C5	H11	108.742	H10	C5	H11	108.781

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: M06-2X/STO-3G

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	-0.088
2	Br	-0.047
3	H	0.085
4	C	-0.209
5	C	-0.209
6	H	0.078
7	H	0.076
8	H	0.080
9	H	0.078
10	H	0.076
11	H	0.080

	x	y	z	Total
	1.278	-1.112	0.000	1.694
CHELPG
AIM
ESP

	x	y	z
x	3.590	-1.098	0.000
y	-1.098	3.386	0.000
z	0.000	0.000	2.649

<r²>	155.321
(<r²>)^1/2	12.463

All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)