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	hartrees
Energy at 0K	-2694.037647
Energy at 298.15K	-2694.047953
HF Energy	-2694.037647
Nuclear repulsion energy	248.682617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3033	25.91
2	A'	3054	3007	22.84
3	A'	3036	2990	5.59
4	A'	2976	2931	38.67
5	A'	1476	1454	5.42
6	A'	1460	1437	10.46
7	A'	1389	1368	4.15
8	A'	1219	1200	35.97
9	A'	1152	1135	39.77
10	A'	1031	1015	8.68
11	A'	865	852	10.62
12	A'	504	496	20.72
13	A'	399	393	2.29
14	A'	283	279	3.87
15	A'	246	243	0.91
16	A"	3074	3027	13.14
17	A"	3041	2994	3.76
18	A"	2970	2925	12.07
19	A"	1455	1433	0.07
20	A"	1447	1425	2.42
21	A"	1373	1352	10.35
22	A"	1332	1312	2.06
23	A"	1120	1103	2.14
24	A"	930	915	0.97
25	A"	925	911	0.56
26	A"	275	271	0.53
27	A"	225	222	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	-0.927	0.000
Br2	-0.065	1.022	0.000
H3	1.539	-0.874	0.000
C4	-0.065	-1.572	1.273
C5	-0.065	-1.572	-1.273
H6	-1.159	-1.550	1.307
H7	0.258	-2.621	1.296
H8	0.322	-1.072	2.163
H9	-1.159	-1.550	-1.307
H10	0.258	-2.621	-1.296
H11	0.322	-1.072	-2.163

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0159	1.0912	1.5168	1.5168	2.1641	2.1415	2.1717	2.1641	2.1415	2.1717
Br2	2.0159		2.4844	2.8896	2.8896	3.0860	3.8802	3.0356	3.0860	3.8802	3.0356
H3	1.0912	2.4844		2.1637	2.1637	3.0733	2.5244	2.4902	3.0733	2.5244	2.4902
C4	1.5168	2.8896	2.1637		2.5450	1.0939	1.0978	1.0921	2.8018	2.7929	3.4932
C5	1.5168	2.8896	2.1637	2.5450		2.8018	2.7929	3.4932	1.0939	1.0978	1.0921
H6	2.1641	3.0860	3.0733	1.0939	2.8018		1.7753	1.7754	2.6143	3.1506	3.8029
H7	2.1415	3.8802	2.5244	1.0978	2.7929	1.7753		1.7763	3.1506	2.5914	3.7902
H8	2.1717	3.0356	2.4902	1.0921	3.4932	1.7754	1.7763		3.8029	3.7902	4.3260
H9	2.1641	3.0860	3.0733	2.8018	1.0939	2.6143	3.1506	3.8029		1.7753	1.7754
H10	2.1415	3.8802	2.5244	2.7929	1.0978	3.1506	2.5914	3.7902	1.7753		1.7763
H11	2.1717	3.0356	2.4902	3.4932	1.0921	3.8029	3.7902	4.3260	1.7754	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.945	C1	C4	H7	108.920
C1	C4	H8	111.658	C1	C5	H9	110.945
C1	C5	H10	108.920	C1	C5	H11	111.658
Br2	C1	H3	102.038	Br2	C1	C4	108.940
Br2	C1	C5	108.940	H3	C1	C4	111.072
H3	C1	C5	111.072	C4	C1	C5	114.057
H6	C4	H7	108.189	H6	C4	H8	108.620
H7	C4	H8	108.414	H9	C5	H10	108.189
H9	C5	H11	108.620	H10	C5	H11	108.414

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.118
2	Br	-0.235
3	H	0.101
4	C	-0.500
5	C	-0.500
6	H	0.198
7	H	0.140
8	H	0.170
9	H	0.198
10	H	0.140
11	H	0.170

	x	y	z	Total
	0.480	-2.392	0.000	2.440
CHELPG
AIM
ESP

	x	y	z
x	8.170	-0.222	0.000
y	-0.222	11.509	0.000
z	0.000	0.000	9.310

<r²>	159.317
(<r²>)^1/2	12.622

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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