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	hartrees
Energy at 0K	-2691.073594
Energy at 298.15K	-2691.084202
HF Energy	-2690.077081
Nuclear repulsion energy	251.844731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3024	19.51
2	A'	3170	3003	30.42
3	A'	3142	2976	1.76
4	A'	3080	2917	22.09
5	A'	1545	1464	12.81
6	A'	1533	1452	9.02
7	A'	1458	1381	9.01
8	A'	1309	1240	47.42
9	A'	1217	1152	19.17
10	A'	1091	1034	11.49
11	A'	926	877	5.52
12	A'	583	552	13.10
13	A'	417	395	1.20
14	A'	318	301	0.95
15	A'	284	269	0.67
16	A"	3190	3021	9.39
17	A"	3165	2998	1.55
18	A"	3077	2914	11.29
19	A"	1522	1442	0.07
20	A"	1519	1439	4.59
21	A"	1443	1367	16.64
22	A"	1383	1310	0.31
23	A"	1181	1118	0.80
24	A"	981	929	0.03
25	A"	960	909	1.95
26	A"	299	283	0.41
27	A"	264	250	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-0.424	0.000
Br2	-0.671	0.749	0.000
H3	1.749	0.267	0.000
C4	0.904	-1.259	1.266
C5	0.904	-1.259	-1.266
H6	0.025	-1.906	1.300
H7	1.799	-1.889	1.285
H8	0.904	-0.632	2.159
H9	0.025	-1.906	-1.300
H10	1.799	-1.889	-1.285
H11	0.904	-0.632	-2.159

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9635	1.0916	1.5171	1.5171	2.1589	2.1446	2.1685	2.1589	2.1446	2.1685
Br2	1.9635		2.4677	2.8489	2.8489	3.0371	3.8355	3.0080	3.0371	3.8355	3.0080
H3	1.0916	2.4677		2.1556	2.1556	3.0636	2.5102	2.4861	3.0636	2.5102	2.4861
C4	1.5171	2.8489	2.1556		2.5327	1.0920	1.0947	1.0906	2.7892	2.7762	3.4819
C5	1.5171	2.8489	2.1556	2.5327		2.7892	2.7762	3.4819	1.0920	1.0947	1.0906
H6	2.1589	3.0371	3.0636	1.0920	2.7892		1.7743	1.7702	2.6008	3.1356	3.7897
H7	2.1446	3.8355	2.5102	1.0947	2.7762	1.7743		1.7732	3.1356	2.5698	3.7734
H8	2.1685	3.0080	2.4861	1.0906	3.4819	1.7702	1.7732		3.7897	3.7734	4.3171
H9	2.1589	3.0371	3.0636	2.7892	1.0920	2.6008	3.1356	3.7897		1.7743	1.7702
H10	2.1446	3.8355	2.5102	2.7762	1.0947	3.1356	2.5698	3.7734	1.7743		1.7732
H11	2.1685	3.0080	2.4861	3.4819	1.0906	3.7897	3.7734	4.3171	1.7702	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.619	C1	C4	H7	109.333
C1	C4	H8	111.479	C1	C5	H9	110.619
C1	C5	H10	109.333	C1	C5	H11	111.479
Br2	C1	H3	104.078	Br2	C1	C4	109.204
Br2	C1	C5	109.204	H3	C1	C4	110.383
H3	C1	C5	110.383	C4	C1	C5	113.181
H6	C4	H7	108.471	H6	C4	H8	108.397
H7	C4	H8	108.467	H9	C5	H10	108.471
H9	C5	H11	108.397	H10	C5	H11	108.467

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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