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	hartrees
Energy at 0K	-2692.666944
Energy at 298.15K	-2692.677376
HF Energy	-2692.666944
Nuclear repulsion energy	250.206335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3026	24.02
2	A'	3117	3002	25.58
3	A'	3099	2985	3.27
4	A'	3036	2924	28.95
5	A'	1500	1444	7.68
6	A'	1485	1431	11.14
7	A'	1414	1362	6.09
8	A'	1256	1210	46.62
9	A'	1175	1132	32.60
10	A'	1058	1019	13.55
11	A'	895	862	8.85
12	A'	538	519	19.84
13	A'	401	386	1.93
14	A'	297	286	2.45
15	A'	261	252	0.91
16	A"	3136	3021	11.21
17	A"	3106	2991	2.80
18	A"	3032	2920	10.81
19	A"	1478	1424	0.56
20	A"	1472	1418	2.64
21	A"	1401	1350	14.49
22	A"	1354	1304	0.55
23	A"	1151	1108	1.55
24	A"	951	916	0.33
25	A"	939	904	1.80
26	A"	283	273	0.56
27	A"	242	233	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.911	-0.442	0.000
Br2	-0.676	0.758	0.000
H3	1.743	0.264	0.000
C4	0.911	-1.269	1.270
C5	0.911	-1.269	-1.270
H6	0.041	-1.929	1.308
H7	1.814	-1.891	1.293
H8	0.907	-0.638	2.160
H9	0.041	-1.929	-1.308
H10	1.814	-1.891	-1.293
H11	0.907	-0.638	-2.160

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9903	1.0907	1.5150	1.5150	2.1629	2.1416	2.1691	2.1629	2.1416	2.1691
Br2	1.9903		2.4694	2.8707	2.8707	3.0731	3.8588	3.0206	3.0731	3.8588	3.0206
H3	1.0907	2.4694		2.1568	2.1568	3.0681	2.5140	2.4858	3.0681	2.5140	2.4858
C4	1.5150	2.8707	2.1568		2.5391	1.0929	1.0962	1.0912	2.7993	2.7875	3.4872
C5	1.5150	2.8707	2.1568	2.5391		2.7993	2.7875	3.4872	1.0929	1.0962	1.0912
H6	2.1629	3.0731	3.0681	1.0929	2.7993		1.7729	1.7724	2.6157	3.1480	3.8003
H7	2.1416	3.8588	2.5140	1.0962	2.7875	1.7729		1.7726	3.1480	2.5869	3.7840
H8	2.1691	3.0206	2.4858	1.0912	3.4872	1.7724	1.7726		3.8003	3.7840	4.3204
H9	2.1629	3.0731	3.0681	2.7993	1.0929	2.6157	3.1480	3.8003		1.7729	1.7724
H10	2.1416	3.8588	2.5140	2.7875	1.0962	3.1480	2.5869	3.7840	1.7729		1.7726
H11	2.1691	3.0206	2.4858	3.4872	1.0912	3.8003	3.7840	4.3204	1.7724	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.033	C1	C4	H7	109.146
C1	C4	H8	111.639	C1	C5	H9	111.033
C1	C5	H10	109.146	C1	C5	H11	111.639
Br2	C1	H3	102.603	Br2	C1	C4	109.208
Br2	C1	C5	109.208	H3	C1	C4	110.675
H3	C1	C5	110.675	C4	C1	C5	113.857
H6	C4	H7	108.168	H6	C4	H8	108.488
H7	C4	H8	108.266	H9	C5	H10	108.168
H9	C5	H11	108.488	H10	C5	H11	108.266

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

using model chemistry: B3PW91/6-311G**

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	-0.331
2	Br	-0.092
3	H	0.187
4	C	-0.295
5	C	-0.295
6	H	0.140
7	H	0.126
8	H	0.146
9	H	0.140
10	H	0.126
11	H	0.146

	x	y	z	Total
	1.804	-1.530	0.000	2.365
CHELPG
AIM
ESP

	x	y	z
x	7.914	-1.881	0.000
y	-1.881	8.021	0.000
z	0.000	0.000	7.158

<r²>	157.503
(<r²>)^1/2	12.550

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

using model chemistry: B3PW91/6-311G**

States and conformations

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