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	hartrees
Energy at 0K	-2687.771575
Energy at 298.15K	-2687.782288
HF Energy	-2687.771575
Nuclear repulsion energy	252.613413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	2967	36.75
2	A'	3254	2947	24.44
3	A'	3237	2931	16.52
4	A'	3172	2873	37.86
5	A'	1622	1469	4.92
6	A'	1611	1459	6.47
7	A'	1548	1402	2.88
8	A'	1372	1242	54.97
9	A'	1281	1160	24.77
10	A'	1152	1043	8.99
11	A'	944	855	8.72
12	A'	592	536	25.83
13	A'	431	391	1.73
14	A'	324	293	2.15
15	A'	285	258	0.60
16	A"	3265	2956	15.44
17	A"	3236	2930	3.51
18	A"	3166	2867	14.83
19	A"	1602	1451	0.63
20	A"	1600	1449	1.73
21	A"	1535	1390	5.19
22	A"	1472	1333	0.69
23	A"	1221	1105	0.53
24	A"	1027	930	0.00
25	A"	1013	918	0.95
26	A"	311	282	0.68
27	A"	263	239	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.894	-0.425	0.000
Br2	-0.664	0.750	0.000
H3	1.735	0.253	0.000
C4	0.894	-1.260	1.270
C5	0.894	-1.260	-1.270
H6	0.022	-1.903	1.311
H7	1.784	-1.885	1.289
H8	0.898	-0.631	2.153
H9	0.022	-1.903	-1.311
H10	1.784	-1.885	-1.289
H11	0.898	-0.631	-2.153

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9515	1.0803	1.5199	1.5199	2.1594	2.1409	2.1625	2.1594	2.1409	2.1625
Br2	1.9515		2.4496	2.8425	2.8425	3.0378	3.8203	2.9968	3.0378	3.8203	2.9968
H3	1.0803	2.4496		2.1470	2.1470	3.0499	2.4972	2.4733	3.0499	2.4972	2.4733
C4	1.5199	2.8425	2.1470		2.5408	1.0845	1.0875	1.0831	2.7995	2.7807	3.4803
C5	1.5199	2.8425	2.1470	2.5408		2.7995	2.7807	3.4803	1.0845	1.0875	1.0831
H6	2.1594	3.0378	3.0499	1.0845	2.7995		1.7618	1.7587	2.6216	3.1403	3.7921
H7	2.1409	3.8203	2.4972	1.0875	2.7807	1.7618		1.7614	3.1403	2.5778	3.7684
H8	2.1625	2.9968	2.4733	1.0831	3.4803	1.7587	1.7614		3.7921	3.7684	4.3053
H9	2.1594	3.0378	3.0499	2.7995	1.0845	2.6216	3.1403	3.7921		1.7618	1.7587
H10	2.1409	3.8203	2.4972	2.7807	1.0875	3.1403	2.5778	3.7684	1.7618		1.7614
H11	2.1625	2.9968	2.4733	3.4803	1.0831	3.7921	3.7684	4.3053	1.7587	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.910	C1	C4	H7	109.263
C1	C4	H8	111.248	C1	C5	H9	110.910
C1	C5	H10	109.263	C1	C5	H11	111.248
Br2	C1	H3	104.067	Br2	C1	C4	109.305
Br2	C1	C5	109.305	H3	C1	C4	110.168
H3	C1	C5	110.168	C4	C1	C5	113.405
H6	C4	H7	108.407	H6	C4	H8	108.460
H7	C4	H8	108.476	H9	C5	H10	108.407
H9	C5	H11	108.460	H10	C5	H11	108.476

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

using model chemistry: HF/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	-0.180
2	Br	-0.106
3	H	0.173
4	C	-0.397
5	C	-0.397
6	H	0.154
7	H	0.141
8	H	0.159
9	H	0.154
10	H	0.141
11	H	0.159

	x	y	z	Total
	1.838	-1.548	0.000	2.403
CHELPG
AIM
ESP

	x	y	z
x	7.807	-1.408	0.000
y	-1.408	7.846	0.000
z	0.000	0.000	7.133

<r²>	155.022
(<r²>)^1/2	12.451

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

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

States and conformations

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