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	hartrees
Energy at 0K	-2689.784032
Energy at 298.15K
HF Energy	-2689.784032
Nuclear repulsion energy	251.760650

Atom	x (Å)	y (Å)	z (Å)
C1	0.463	-0.899	0.000
Br2	-0.066	1.003	0.000
H3	1.555	-0.863	0.000
C4	-0.066	-1.546	1.262
C5	-0.066	-1.546	-1.262
H6	-1.160	-1.506	1.282
H7	0.241	-2.598	1.288
H8	0.313	-1.054	2.160
H9	-1.160	-1.506	-1.282
H10	0.241	-2.598	-1.288
H11	0.313	-1.054	-2.160

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9745	1.0920	1.5137	1.5137	2.1552	2.1440	2.1712	2.1552	2.1440	2.1712
Br2	1.9745		2.4718	2.8442	2.8442	3.0222	3.8374	3.0073	3.0222	3.8374	3.0073
H3	1.0920	2.4718		2.1649	2.1649	3.0698	2.5292	2.4991	3.0698	2.5292	2.4991
C4	1.5137	2.8442	2.1649		2.5234	1.0940	1.0970	1.0925	2.7686	2.7754	3.4780
C5	1.5137	2.8442	2.1649	2.5234		2.7686	2.7754	3.4780	1.0940	1.0970	1.0925
H6	2.1552	3.0222	3.0698	1.0940	2.7686		1.7764	1.7735	2.5632	3.1237	3.7710
H7	2.1440	3.8374	2.5292	1.0970	2.7754	1.7764		1.7754	3.1237	2.5757	3.7790
H8	2.1712	3.0073	2.4991	1.0925	3.4780	1.7735	1.7754		3.7710	3.7790	4.3208
H9	2.1552	3.0222	3.0698	2.7686	1.0940	2.5632	3.1237	3.7710		1.7764	1.7735
H10	2.1440	3.8374	2.5292	2.7754	1.0970	3.1237	2.5757	3.7790	1.7764		1.7754
H11	2.1712	3.0073	2.4991	3.4780	1.0925	3.7710	3.7790	4.3208	1.7735	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.447	C1	C4	H7	109.380
C1	C4	H8	111.822	C1	C5	H9	110.447
C1	C5	H10	109.380	C1	C5	H11	111.822
Br2	C1	H3	103.669	Br2	C1	C4	108.531
Br2	C1	C5	108.531	H3	C1	C4	111.343
H3	C1	C5	111.343	C4	C1	C5	112.932
H6	C4	H7	108.336	H6	C4	H8	108.409
H7	C4	H8	108.358	H9	C5	H10	108.336
H9	C5	H11	108.409	H10	C5	H11	108.358

Number	Element	Mulliken
1	C	-0.163
2	Br	-0.160
3	H	0.200
4	C	-0.477
5	C	-0.477
6	H	0.184
7	H	0.168
8	H	0.186
9	H	0.184
10	H	0.168
11	H	0.186

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

using model chemistry: HSEh1PBE/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.491	-2.335	0.000	2.386
CHELPG
AIM
ESP

	x	y	z
x	7.091	-0.288	0.000
y	-0.288	10.124	0.000
z	0.000	0.000	7.868

<r²>	155.697
(<r²>)^1/2	12.478

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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