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	hartrees
Energy at 0K	-2690.263400
Energy at 298.15K	-2690.273911
HF Energy	-2690.263400
Nuclear repulsion energy	236.376640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2999	28.39
2	A'	3121	2973	17.00
3	A'	3077	2931	12.56
4	A'	3055	2910	29.85
5	A'	1515	1443	8.56
6	A'	1503	1432	3.92
7	A'	1502	1431	0.88
8	A'	1431	1363	3.44
9	A'	1381	1315	11.21
10	A'	1277	1216	40.61
11	A'	1134	1080	2.18
12	A'	1056	1006	1.49
13	A'	924	880	9.66
14	A'	690	657	24.07
15	A'	322	307	1.80
16	A'	215	204	1.44
17	A"	3190	3038	8.22
18	A"	3137	2988	39.74
19	A"	3116	2968	0.28
20	A"	1508	1436	11.01
21	A"	1329	1266	0.02
22	A"	1253	1194	0.44
23	A"	1082	1031	2.40
24	A"	873	831	0.00
25	A"	758	722	3.82
26	A"	226	216	0.00
27	A"	145	138	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.828	0.000
C2	1.509	0.665	0.000
C3	2.197	2.032	0.000
Br4	-0.922	-0.891	0.000
H5	-0.356	1.348	0.891
H6	-0.356	1.348	-0.891
H7	1.812	0.090	0.881
H8	1.812	0.090	-0.881
H9	3.284	1.913	0.000
H10	1.924	2.615	-0.886
H11	1.924	2.615	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.5047	1.9508	1.0906	1.0906	2.1455	2.1455	3.4581	2.7713	2.7713
C2	1.5174		1.5302	2.8860	2.1760	2.1760	1.0947	1.0947	2.1696	2.1820	2.1820
C3	2.5047	1.5302		4.2741	2.7885	2.7885	2.1670	2.1670	1.0936	1.0952	1.0952
Br4	1.9508	2.8860	4.2741		2.4747	2.4747	3.0348	3.0348	5.0545	4.6019	4.6019
H5	1.0906	2.1760	2.7885	2.4747		1.7812	2.5061	3.0688	3.7892	3.1560	2.6086
H6	1.0906	2.1760	2.7885	2.4747	1.7812		3.0688	2.5061	3.7892	2.6086	3.1560
H7	2.1455	1.0947	2.1670	3.0348	2.5061	3.0688		1.7612	2.5032	3.0842	2.5283
H8	2.1455	1.0947	2.1670	3.0348	3.0688	2.5061	1.7612		2.5032	2.5283	3.0842
H9	3.4581	2.1696	1.0936	5.0545	3.7892	3.7892	2.5032	2.5032		1.7684	1.7684
H10	2.7713	2.1820	1.0952	4.6019	3.1560	2.6086	3.0842	2.5283	1.7684		1.7717
H11	2.7713	2.1820	1.0952	4.6019	2.6086	3.1560	2.5283	3.0842	1.7684	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.541	C1	C2	H7	109.375
C1	C2	H8	109.375	C2	C1	Br4	112.033
C2	C1	H5	112.059	C2	C1	H6	112.059
C2	C3	H9	110.461	C2	C3	H10	111.348
C2	C3	H11	111.348	C3	C2	H7	110.188
C3	C2	H8	110.188	Br4	C1	H5	105.392
Br4	C1	H6	105.392	H5	C1	H6	109.489
H7	C2	H8	107.103	H9	C3	H10	107.785
H9	C3	H11	107.785	H10	C3	H11	107.963

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

using model chemistry: wB97X-D/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	-0.377
2	C	-0.128
3	C	-0.564
4	Br	-0.136
5	H	0.188
6	H	0.188
7	H	0.172
8	H	0.172
9	H	0.169
10	H	0.158
11	H	0.158

	x	y	z	Total
	1.384	1.928	0.000	2.373
CHELPG
AIM
ESP

	x	y	z
x	8.656	1.674	0.000
y	1.674	9.057	0.000
z	0.000	0.000	6.887

<r²>	206.755
(<r²>)^1/2	14.379

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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