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	hartrees
Energy at 0K	-2680.937309
Energy at 298.15K	-2680.947717
HF Energy	-2680.937309
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3050	37.83
2	A'	3076	3024	15.46
3	A'	3060	3008	7.87
4	A'	2993	2942	30.26
5	A'	1542	1516	8.68
6	A'	1528	1502	9.28
7	A'	1442	1417	6.28
8	A'	1260	1239	43.28
9	A'	1188	1168	40.79
10	A'	1064	1046	9.20
11	A'	872	857	9.13
12	A'	534	525	15.41
13	A'	405	398	1.34
14	A'	293	288	2.90
15	A'	257	253	0.70
16	A"	3090	3038	13.80
17	A"	3061	3009	6.99
18	A"	2987	2936	10.77
19	A"	1520	1494	1.66
20	A"	1514	1488	2.85
21	A"	1426	1401	12.96
22	A"	1358	1335	2.82
23	A"	1124	1105	4.46
24	A"	970	954	3.29
25	A"	952	936	0.00
26	A"	280	275	0.75
27	A"	237	233	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.467	-0.930	0.000
Br2	-0.067	1.029	0.000
H3	1.562	-0.898	0.000
C4	-0.067	-1.584	1.276
C5	-0.067	-1.584	-1.276
H6	-1.165	-1.546	1.290
H7	0.251	-2.640	1.297
H8	0.317	-1.079	2.171
H9	-1.165	-1.546	-1.290
H10	0.251	-2.640	-1.297
H11	0.317	-1.079	-2.171

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0307	1.0958	1.5300	1.5300	2.1697	2.1574	2.1817	2.1697	2.1574	2.1817
Br2	2.0307		2.5238	2.9083	2.9083	3.0826	3.9050	3.0509	3.0826	3.9050	3.0509
H3	1.0958	2.5238		2.1804	2.1804	3.0860	2.5371	2.5098	3.0860	2.5371	2.5098
C4	1.5300	2.9083	2.1804		2.5511	1.0987	1.1030	1.0977	2.7905	2.7994	3.5048
C5	1.5300	2.9083	2.1804	2.5511		2.7905	2.7994	3.5048	1.0987	1.1030	1.0977
H6	2.1697	3.0826	3.0860	1.0987	2.7905		1.7898	1.7866	2.5791	3.1458	3.7937
H7	2.1574	3.9050	2.5371	1.1030	2.7994	1.7898		1.7899	3.1458	2.5950	3.8043
H8	2.1817	3.0509	2.5098	1.0977	3.5048	1.7866	1.7899		3.7937	3.8043	4.3427
H9	2.1697	3.0826	3.0860	2.7905	1.0987	2.5791	3.1458	3.7937		1.7898	1.7866
H10	2.1574	3.9050	2.5371	2.7994	1.1030	3.1458	2.5950	3.8043	1.7898		1.7899
H11	2.1817	3.0509	2.5098	3.5048	1.0977	3.7937	3.8043	4.3427	1.7866	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.264	C1	C4	H7	109.211
C1	C4	H8	111.103	C1	C5	H9	110.264
C1	C5	H10	109.211	C1	C5	H11	111.103
Br2	C1	H3	104.034	Br2	C1	C4	109.223
Br2	C1	C5	109.223	H3	C1	C4	110.658
H3	C1	C5	110.658	C4	C1	C5	112.673
H6	C4	H7	108.676	H6	C4	H8	108.785
H7	C4	H8	108.752	H9	C5	H10	108.676
H9	C5	H11	108.785	H10	C5	H11	108.752

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

using model chemistry: B97D3/3-21G

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	-0.444
2	Br	0.007
3	H	0.255
4	C	-0.547
5	C	-0.547
6	H	0.216
7	H	0.204
8	H	0.218
9	H	0.216
10	H	0.204
11	H	0.218

	x	y	z	Total
	0.431	-2.143	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	4.879	-0.558	0.000
y	-0.558	8.668	0.000
z	0.000	0.000	5.590

<r²>	160.342
(<r²>)^1/2	12.663

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

using model chemistry: B97D3/3-21G

States and conformations

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