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	hartrees
Energy at 0K	-2692.107456
Energy at 298.15K	-2692.117767
HF Energy	-2692.107456
Nuclear repulsion energy	233.953057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3041	20.22
2	A'	3013	2996	17.76
3	A'	2984	2967	10.04
4	A'	2970	2953	23.70
5	A'	1433	1424	4.79
6	A'	1417	1408	1.09
7	A'	1409	1401	1.28
8	A'	1345	1337	0.70
9	A'	1297	1290	2.81
10	A'	1186	1179	40.63
11	A'	1084	1077	0.89
12	A'	1026	1020	1.11
13	A'	886	881	11.93
14	A'	633	630	23.62
15	A'	300	298	1.74
16	A'	206	204	1.46
17	A"	3082	3064	13.11
18	A"	3051	3034	27.09
19	A"	3023	3005	0.90
20	A"	1419	1411	7.66
21	A"	1261	1253	0.02
22	A"	1184	1177	0.14
23	A"	1007	1001	2.19
24	A"	822	818	0.06
25	A"	731	727	5.04
26	A"	237	235	0.05
27	A"	116	115	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.843	0.000
C2	1.514	0.689	0.000
C3	2.212	2.055	0.000
Br4	-0.927	-0.905	0.000
H5	-0.370	1.368	0.901
H6	-0.370	1.368	-0.901
H7	1.821	0.100	0.890
H8	1.821	0.100	-0.890
H9	3.313	1.934	0.000
H10	1.940	2.652	-0.896
H11	1.940	2.652	0.896

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5220	2.5222	1.9786	1.1069	1.1069	2.1588	2.1588	3.4886	2.8001	2.8001
C2	1.5220		1.5341	2.9157	2.1963	2.1963	1.1102	1.1102	2.1883	2.1995	2.1995
C3	2.5222	1.5341		4.3147	2.8193	2.8193	2.1833	2.1833	1.1083	1.1099	1.1099
Br4	1.9786	2.9157	4.3147		2.5084	2.5084	3.0588	3.0588	5.1035	4.6560	4.6560
H5	1.1069	2.1963	2.8193	2.5084		1.8023	2.5319	3.1012	3.8339	3.1958	2.6429
H6	1.1069	2.1963	2.8193	2.5084	1.8023		3.1012	2.5319	3.8339	2.6429	3.1958
H7	2.1588	1.1102	2.1833	3.0588	2.5319	3.1012		1.7794	2.5264	3.1167	2.5548
H8	2.1588	1.1102	2.1833	3.0588	3.1012	2.5319	1.7794		2.5264	2.5548	3.1167
H9	3.4886	2.1883	1.1083	5.1035	3.8339	3.8339	2.5264	2.5264		1.7895	1.7895
H10	2.8001	2.1995	1.1099	4.6560	3.1958	2.6429	3.1167	2.5548	1.7895		1.7912
H11	2.8001	2.1995	1.1099	4.6560	2.6429	3.1958	2.5548	3.1167	1.7895	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.239	C1	C2	H7	109.202
C1	C2	H8	109.202	C2	C1	Br4	112.137
C2	C1	H5	112.366	C2	C1	H6	112.366
C2	C3	H9	110.789	C2	C3	H10	111.575
C2	C3	H11	111.575	C3	C2	H7	110.276
C3	C2	H8	110.276	Br4	C1	H5	105.245
Br4	C1	H6	105.245	H5	C1	H6	108.999
H7	C2	H8	106.523	H9	C3	H10	107.558
H9	C3	H11	107.558	H10	C3	H11	107.587

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

using model chemistry: PBEPBE/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	-0.127
2	C	-0.045
3	C	-0.068
4	Br	-0.115
5	H	0.078
6	H	0.078
7	H	0.042
8	H	0.042
9	H	0.039
10	H	0.038
11	H	0.038

	x	y	z	Total
	1.244	1.712	0.000	2.116
CHELPG
AIM
ESP

	x	y	z
x	8.215	1.998	0.000
y	1.998	8.622	0.000
z	0.000	0.000	5.977

<r²>	209.982
(<r²>)^1/2	14.491

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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