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	hartrees
Energy at 0K	-2693.982476
Energy at 298.15K	-2693.992783
HF Energy	-2693.982476
Nuclear repulsion energy	233.737139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3011	35.18
2	A'	3038	2995	18.00
3	A'	2998	2955	12.33
4	A'	2979	2936	28.57
5	A'	1484	1463	6.36
6	A'	1470	1448	1.24
7	A'	1458	1437	1.39
8	A'	1387	1367	1.91
9	A'	1333	1314	4.35
10	A'	1228	1211	49.40
11	A'	1092	1076	1.68
12	A'	1003	989	2.38
13	A'	886	873	10.94
14	A'	616	608	29.91
15	A'	297	292	2.75
16	A'	206	203	1.80
17	A"	3104	3060	14.73
18	A"	3052	3008	42.55
19	A"	3028	2984	0.14
20	A"	1473	1452	8.40
21	A"	1296	1277	0.02
22	A"	1217	1199	0.41
23	A"	1036	1021	2.24
24	A"	844	832	0.00
25	A"	740	730	3.65
26	A"	229	226	0.03
27	A"	106	104	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.853	0.000
C2	1.511	0.705	0.000
C3	2.193	2.081	0.000
Br4	-0.921	-0.918	0.000
H5	-0.369	1.362	0.893
H6	-0.369	1.362	-0.893
H7	1.821	0.131	0.881
H8	1.821	0.131	-0.881
H9	3.283	1.970	0.000
H10	1.916	2.664	-0.887
H11	1.916	2.664	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5134	1.9955	1.0918	1.0918	2.1477	2.1477	3.4676	2.7815	2.7815
C2	1.5182		1.5353	2.9239	2.1822	2.1822	1.0963	1.0963	2.1766	2.1878	2.1878
C3	2.5134	1.5353		4.3230	2.8065	2.8065	2.1719	2.1719	1.0956	1.0968	1.0968
Br4	1.9955	2.9239	4.3230		2.5095	2.5095	3.0649	3.0649	5.0999	4.6542	4.6542
H5	1.0918	2.1822	2.8065	2.5095		1.7851	2.5122	3.0750	3.8080	3.1749	2.6296
H6	1.0918	2.1822	2.8065	2.5095	1.7851		3.0750	2.5122	3.8080	2.6296	3.1749
H7	2.1477	1.0963	2.1719	3.0649	2.5122	3.0750		1.7616	2.5088	3.0903	2.5351
H8	2.1477	1.0963	2.1719	3.0649	3.0750	2.5122	1.7616		2.5088	2.5351	3.0903
H9	3.4676	2.1766	1.0956	5.0999	3.8080	3.8080	2.5088	2.5088		1.7713	1.7713
H10	2.7815	2.1878	1.0968	4.6542	3.1749	2.6296	3.0903	2.5351	1.7713		1.7731
H11	2.7815	2.1878	1.0968	4.6542	2.6296	3.1749	2.5351	3.0903	1.7713	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.796	C1	C2	H7	109.401
C1	C2	H8	109.401	C2	C1	Br4	111.923
C2	C1	H5	112.431	C2	C1	H6	112.431
C2	C3	H9	110.535	C2	C3	H10	111.355
C2	C3	H11	111.355	C3	C2	H7	110.121
C3	C2	H8	110.121	Br4	C1	H5	104.938
Br4	C1	H6	104.938	H5	C1	H6	109.666
H7	C2	H8	106.918	H9	C3	H10	107.788
H9	C3	H11	107.788	H10	C3	H11	107.864

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

using model chemistry: B97D3/TZVP

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	-0.169
2	C	-0.176
3	C	-0.345
4	Br	-0.163
5	H	0.136
6	H	0.136
7	H	0.119
8	H	0.119
9	H	0.128
10	H	0.108
11	H	0.108

	x	y	z	Total
	1.396	1.937	0.000	2.388
CHELPG
AIM
ESP

	x	y	z
x	8.908	2.212	0.000
y	2.212	9.476	0.000
z	0.000	0.000	6.569

<r²>	210.697
(<r²>)^1/2	14.515

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

using model chemistry: B97D3/TZVP

States and conformations

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