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	hartrees
Energy at 0K	-2692.607379
Energy at 298.15K	-2692.617652
HF Energy	-2692.607379
Nuclear repulsion energy	231.557496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	3029	30.07
2	A'	3003	3008	17.32
3	A'	2964	2969	12.03
4	A'	2950	2955	26.87
5	A'	1444	1446	2.97
6	A'	1427	1429	0.97
7	A'	1420	1422	0.70
8	A'	1357	1359	0.21
9	A'	1303	1305	1.23
10	A'	1190	1192	50.09
11	A'	1073	1075	1.00
12	A'	997	998	1.62
13	A'	876	878	9.98
14	A'	609	610	27.23
15	A'	291	292	2.41
16	A'	204	204	1.66
17	A"	3068	3072	15.72
18	A"	3019	3024	39.77
19	A"	2994	2999	0.37
20	A"	1429	1431	5.83
21	A"	1268	1270	0.02
22	A"	1190	1192	0.17
23	A"	1006	1007	1.79
24	A"	826	827	0.02
25	A"	735	736	3.92
26	A"	235	235	0.04
27	A"	112	112	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.859	0.000
C2	1.524	0.716	0.000
C3	2.216	2.098	0.000
Br4	-0.930	-0.926	0.000
H5	-0.379	1.373	0.902
H6	-0.379	1.373	-0.902
H7	1.838	0.132	0.890
H8	1.838	0.132	-0.890
H9	3.319	1.981	0.000
H10	1.941	2.692	-0.896
H11	1.941	2.692	0.896

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5302	2.5388	2.0126	1.1055	1.1055	2.1674	2.1674	3.5034	2.8165	2.8165
C2	1.5302		1.5458	2.9521	2.2062	2.2062	1.1099	1.1099	2.1965	2.2102	2.2102
C3	2.5388	1.5458		4.3635	2.8418	2.8418	2.1906	2.1906	1.1087	1.1102	1.1102
Br4	2.0126	2.9521	4.3635		2.5302	2.5302	3.0941	3.0941	5.1483	4.7052	4.7052
H5	1.1055	2.2062	2.8418	2.5302		1.8044	2.5407	3.1094	3.8549	3.2187	2.6694
H6	1.1055	2.2062	2.8418	2.5302	1.8044		3.1094	2.5407	3.8549	2.6694	3.2187
H7	2.1674	1.1099	2.1906	3.0941	2.5407	3.1094		1.7808	2.5309	3.1236	2.5622
H8	2.1674	1.1099	2.1906	3.0941	3.1094	2.5407	1.7808		2.5309	2.5622	3.1236
H9	3.5034	2.1965	1.1087	5.1483	3.8549	3.8549	2.5309	2.5309		1.7907	1.7907
H10	2.8165	2.2102	1.1102	4.7052	3.2187	2.6694	3.1236	2.5622	1.7907		1.7925
H11	2.8165	2.2102	1.1102	4.7052	2.6694	3.2187	2.5622	3.1236	1.7907	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.246	C1	C2	H7	109.329
C1	C2	H8	109.329	C2	C1	Br4	112.155
C2	C1	H5	112.658	C2	C1	H6	112.658
C2	C3	H9	110.599	C2	C3	H10	111.589
C2	C3	H11	111.589	C3	C2	H7	110.067
C3	C2	H8	110.067	Br4	C1	H5	104.698
Br4	C1	H6	104.698	H5	C1	H6	109.390
H7	C2	H8	106.691	H9	C3	H10	107.606
H9	C3	H11	107.606	H10	C3	H11	107.663

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

using model chemistry: BLYP/cc-pVDZ

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	-0.060
2	C	0.025
3	C	0.003
4	Br	-0.132
5	H	0.052
6	H	0.052
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012
11	H	0.012

	x	y	z	Total
	1.246	1.754	0.000	2.151
CHELPG
AIM
ESP

<r²>	214.194
(<r²>)^1/2	14.635

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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