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	hartrees
Energy at 0K	-2694.033882
Energy at 298.15K	-2694.044184
HF Energy	-2694.033882
Nuclear repulsion energy	234.342343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3004	32.30
2	A'	3033	2987	17.05
3	A'	2993	2947	11.30
4	A'	2977	2931	28.71
5	A'	1480	1457	5.74
6	A'	1464	1442	1.04
7	A'	1453	1430	1.18
8	A'	1382	1361	1.40
9	A'	1328	1307	2.91
10	A'	1222	1203	42.81
11	A'	1090	1073	1.01
12	A'	1004	988	2.08
13	A'	884	871	10.21
14	A'	618	609	28.80
15	A'	297	293	2.37
16	A'	206	203	1.60
17	A"	3096	3049	11.65
18	A"	3047	3000	39.78
19	A"	3022	2976	0.00
20	A"	1469	1446	7.20
21	A"	1293	1273	0.08
22	A"	1215	1197	0.32
23	A"	1034	1018	1.39
24	A"	841	828	0.01
25	A"	733	722	3.51
26	A"	225	221	0.03
27	A"	106	104	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.848	0.000
C2	1.510	0.697	0.000
C3	2.195	2.070	0.000
Br4	-0.921	-0.912	0.000
H5	-0.367	1.359	0.891
H6	-0.367	1.359	-0.891
H7	1.818	0.122	0.880
H8	1.818	0.122	-0.880
H9	3.283	1.956	0.000
H10	1.919	2.653	-0.885
H11	1.919	2.653	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.5120	1.9862	1.0908	1.0908	2.1459	2.1459	3.4654	2.7789	2.7789
C2	1.5173		1.5340	2.9153	2.1806	2.1806	1.0952	1.0952	2.1751	2.1852	2.1852
C3	2.5120	1.5340		4.3127	2.8044	2.8044	2.1704	2.1704	1.0944	1.0956	1.0956
Br4	1.9862	2.9153	4.3127		2.5011	2.5011	3.0567	3.0567	5.0897	4.6426	4.6426
H5	1.0908	2.1806	2.8044	2.5011		1.7824	2.5107	3.0723	3.8051	3.1712	2.6267
H6	1.0908	2.1806	2.8044	2.5011	1.7824		3.0723	2.5107	3.8051	2.6267	3.1712
H7	2.1459	1.0952	2.1704	3.0567	2.5107	3.0723		1.7591	2.5076	3.0873	2.5330
H8	2.1459	1.0952	2.1704	3.0567	3.0723	2.5107	1.7591		2.5076	2.5330	3.0873
H9	3.4654	2.1751	1.0944	5.0897	3.8051	3.8051	2.5076	2.5076		1.7697	1.7697
H10	2.7789	2.1852	1.0956	4.6426	3.1712	2.6267	3.0873	2.5330	1.7697		1.7710
H11	2.7789	2.1852	1.0956	4.6426	2.6267	3.1712	2.5330	3.0873	1.7697	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.825	C1	C2	H7	109.381
C1	C2	H8	109.381	C2	C1	Br4	111.935
C2	C1	H5	112.429	C2	C1	H6	112.429
C2	C3	H9	110.583	C2	C3	H10	111.315
C2	C3	H11	111.315	C3	C2	H7	110.159
C3	C2	H8	110.159	Br4	C1	H5	104.984
Br4	C1	H6	104.984	H5	C1	H6	109.571
H7	C2	H8	106.848	H9	C3	H10	107.817
H9	C3	H11	107.817	H10	C3	H11	107.840

All results from a given calculation for CH₃CH₂CH₂Br (n-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	-0.349
2	C	0.036
3	C	-0.538
4	Br	-0.162
5	H	0.162
6	H	0.162
7	H	0.135
8	H	0.135
9	H	0.118
10	H	0.152
11	H	0.152

	x	y	z	Total
	1.403	1.905	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	10.388	1.971	0.000
y	1.971	10.591	0.000
z	0.000	0.000	8.068

<r²>	209.833
(<r²>)^1/2	14.486

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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