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	hartrees
Energy at 0K	-2689.778319
Energy at 298.15K
HF Energy	-2689.778319
Nuclear repulsion energy	236.608264

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.824	0.000
C2	1.505	0.676	0.000
C3	2.179	2.045	0.000
Br4	-0.917	-0.896	0.000
H5	-0.359	1.347	0.889
H6	-0.359	1.347	-0.889
H7	1.815	0.100	0.879
H8	1.815	0.100	-0.879
H9	3.268	1.942	0.000
H10	1.902	2.629	-0.885
H11	1.902	2.629	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5125	2.4977	1.9486	1.0917	1.0917	2.1426	2.1426	3.4541	2.7675	2.7675
C2	1.5125		1.5258	2.8872	2.1712	2.1712	1.0956	1.0956	2.1704	2.1804	2.1804
C3	2.4977	1.5258		4.2697	2.7778	2.7778	2.1653	2.1653	1.0942	1.0956	1.0956
Br4	1.9486	2.8872	4.2697		2.4757	2.4757	3.0375	3.0375	5.0562	4.5990	4.5990
H5	1.0917	2.1712	2.7778	2.4757		1.7771	2.5060	3.0666	3.7813	3.1464	2.5991
H6	1.0917	2.1712	2.7778	2.4757	1.7771		3.0666	2.5060	3.7813	2.5991	3.1464
H7	2.1426	1.0956	2.1653	3.0375	2.5060	3.0666		1.7580	2.5055	3.0845	2.5305
H8	2.1426	1.0956	2.1653	3.0375	3.0666	2.5060	1.7580		2.5055	2.5305	3.0845
H9	3.4541	2.1704	1.0942	5.0562	3.7813	3.7813	2.5055	2.5055		1.7666	1.7666
H10	2.7675	2.1804	1.0956	4.5990	3.1464	2.5991	3.0845	2.5305	1.7666		1.7696
H11	2.7675	2.1804	1.0956	4.5990	2.5991	3.1464	2.5305	3.0845	1.7666	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.584	C1	C2	H7	109.435
C1	C2	H8	109.435	C2	C1	Br4	112.456
C2	C1	H5	111.958	C2	C1	H6	111.958
C2	C3	H9	110.791	C2	C3	H10	111.509
C2	C3	H11	111.509	C3	C2	H7	110.303
C3	C2	H8	110.303	Br4	C1	H5	105.549
Br4	C1	H6	105.549	H5	C1	H6	108.965
H7	C2	H8	106.698	H9	C3	H10	107.556
H9	C3	H11	107.556	H10	C3	H11	107.730

Number	Element	Mulliken
1	C	-0.395
2	C	-0.147
3	C	-0.595
4	Br	-0.135
5	H	0.197
6	H	0.197
7	H	0.183
8	H	0.183
9	H	0.177
10	H	0.168
11	H	0.168

All results from a given calculation for CH₃CH₂CH₂Br (n-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
	1.376	1.914	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	8.792	1.725	0.000
y	1.725	9.141	0.000
z	0.000	0.000	6.896

<r²>	206.368
(<r²>)^1/2	14.366

All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)