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	hartrees
Energy at 0K	-2690.390474
Energy at 298.15K	-2690.400910
HF Energy	-2690.390474
Nuclear repulsion energy	251.220541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3028	19.53
2	A'	3157	3004	27.08
3	A'	3139	2987	0.93
4	A'	3071	2922	25.58
5	A'	1520	1446	7.03
6	A'	1506	1433	9.59
7	A'	1432	1363	5.44
8	A'	1263	1201	44.19
9	A'	1190	1132	32.45
10	A'	1063	1011	10.39
11	A'	908	863	7.23
12	A'	551	524	17.84
13	A'	404	384	1.75
14	A'	297	282	2.38
15	A'	262	249	0.74
16	A"	3179	3025	8.94
17	A"	3150	2997	2.05
18	A"	3067	2918	11.34
19	A"	1498	1425	0.43
20	A"	1493	1421	2.56
21	A"	1421	1353	13.36
22	A"	1366	1299	0.51
23	A"	1165	1108	1.14
24	A"	960	913	0.03
25	A"	945	900	1.99
26	A"	286	272	0.73
27	A"	240	228	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	-0.905	0.000
Br2	-0.065	1.006	0.000
H3	1.541	-0.865	0.000
C4	-0.065	-1.549	1.270
C5	-0.065	-1.549	-1.270
H6	-1.157	-1.522	1.302
H7	0.254	-2.597	1.304
H8	0.317	-1.043	2.157
H9	-1.157	-1.522	-1.302
H10	0.254	-2.597	-1.304
H11	0.317	-1.043	-2.157

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9801	1.0907	1.5144	1.5144	2.1589	2.1447	2.1654	2.1589	2.1447	2.1654
Br2	1.9801		2.4661	2.8534	2.8534	3.0461	3.8447	2.9996	3.0461	3.8447	2.9996
H3	1.0907	2.4661		2.1590	2.1590	3.0669	2.5212	2.4864	3.0669	2.5212	2.4864
C4	1.5144	2.8534	2.1590		2.5392	1.0923	1.0953	1.0908	2.7935	2.7969	3.4848
C5	1.5144	2.8534	2.1590	2.5392		2.7935	2.7969	3.4848	1.0923	1.0953	1.0908
H6	2.1589	3.0461	3.0669	1.0923	2.7935		1.7731	1.7702	2.6034	3.1519	3.7900
H7	2.1447	3.8447	2.5212	1.0953	2.7969	1.7731		1.7733	3.1519	2.6084	3.7943
H8	2.1654	2.9996	2.4864	1.0908	3.4848	1.7702	1.7733		3.7900	3.7943	4.3138
H9	2.1589	3.0461	3.0669	2.7935	1.0923	2.6034	3.1519	3.7900		1.7731	1.7702
H10	2.1447	3.8447	2.5212	2.7969	1.0953	3.1519	2.6084	3.7943	1.7731		1.7733
H11	2.1654	2.9996	2.4864	3.4848	1.0908	3.7900	3.7943	4.3138	1.7702	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.792	C1	C4	H7	109.487
C1	C4	H8	111.409	C1	C5	H9	110.792
C1	C5	H10	109.487	C1	C5	H11	111.409
Br2	C1	H3	102.993	Br2	C1	C4	108.754
Br2	C1	C5	108.754	H3	C1	C4	110.894
H3	C1	C5	110.894	C4	C1	C5	113.937
H6	C4	H7	108.296	H6	C4	H8	108.355
H7	C4	H8	108.416	H9	C5	H10	108.296
H9	C5	H11	108.355	H10	C5	H11	108.416

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

using model chemistry: mPW1PW91/6-31G**

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	-0.155
2	Br	-0.160
3	H	0.178
4	C	-0.379
5	C	-0.379
6	H	0.153
7	H	0.138
8	H	0.156
9	H	0.153
10	H	0.138
11	H	0.156

	x	y	z	Total
	0.453	-2.249	0.000	2.294
CHELPG
AIM
ESP

	x	y	z
x	6.031	-0.356	0.000
y	-0.356	9.095	0.000
z	0.000	0.000	6.775

<r²>	155.837
(<r²>)^1/2	12.483

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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