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	hartrees
Energy at 0K	-2690.033583
Energy at 298.15K	-2690.044021
HF Energy	-2690.033583
Nuclear repulsion energy	233.622659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3011	32.37
2	A'	3130	2998	13.32
3	A'	3073	2943	11.69
4	A'	3052	2923	28.33
5	A'	1550	1485	11.18
6	A'	1538	1473	2.70
7	A'	1518	1454	3.21
8	A'	1459	1397	7.69
9	A'	1393	1334	4.46
10	A'	1280	1226	36.53
11	A'	1149	1100	2.67
12	A'	1064	1019	3.93
13	A'	929	890	12.95
14	A'	642	615	28.65
15	A'	309	296	2.91
16	A'	214	205	2.12
17	A"	3210	3075	12.74
18	A"	3141	3008	42.29
19	A"	3113	2981	0.14
20	A"	1542	1477	11.38
21	A"	1346	1289	0.01
22	A"	1270	1216	0.08
23	A"	1073	1028	2.55
24	A"	877	840	0.11
25	A"	769	737	7.60
26	A"	234	224	0.06
27	A"	121	115	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.000
C2	1.504	0.680	0.000
C3	2.245	2.024	0.000
Br4	-0.933	-0.902	0.000
H5	-0.362	1.386	0.895
H6	-0.362	1.386	-0.895
H7	1.790	0.091	0.880
H8	1.790	0.091	-0.880
H9	3.329	1.865	0.000
H10	1.995	2.618	-0.887
H11	1.995	2.618	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5168	2.5202	2.0103	1.0907	1.0907	2.1441	2.1441	3.4720	2.7912	2.7912
C2	1.5168		1.5347	2.9053	2.1865	2.1865	1.0966	1.0966	2.1763	2.1873	2.1873
C3	2.5202	1.5347		4.3198	2.8293	2.8293	2.1720	2.1720	1.0953	1.0965	1.0965
Br4	2.0103	2.9053	4.3198		2.5223	2.5223	3.0287	3.0287	5.0816	4.6637	4.6637
H5	1.0907	2.1865	2.8293	2.5223		1.7901	2.5115	3.0752	3.8280	3.2010	2.6594
H6	1.0907	2.1865	2.8293	2.5223	1.7901		3.0752	2.5115	3.8280	2.6594	3.2010
H7	2.1441	1.0966	2.1720	3.0287	2.5115	3.0752		1.7593	2.5084	3.0903	2.5359
H8	2.1441	1.0966	2.1720	3.0287	3.0752	2.5115	1.7593		2.5084	2.5359	3.0903
H9	3.4720	2.1763	1.0953	5.0816	3.8280	3.8280	2.5084	2.5084		1.7701	1.7701
H10	2.7912	2.1873	1.0965	4.6637	3.2010	2.6594	3.0903	2.5359	1.7701		1.7731
H11	2.7912	2.1873	1.0965	4.6637	2.6594	3.2010	2.5359	3.0903	1.7701	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.357	C1	C2	H7	109.199
C1	C2	H8	109.199	C2	C1	Br4	110.131
C2	C1	H5	112.956	C2	C1	H6	112.956
C2	C3	H9	110.572	C2	C3	H10	111.375
C2	C3	H11	111.375	C3	C2	H7	110.149
C3	C2	H8	110.149	Br4	C1	H5	104.947
Br4	C1	H6	104.947	H5	C1	H6	110.295
H7	C2	H8	106.667	H9	C3	H10	107.724
H9	C3	H11	107.724	H10	C3	H11	107.909

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

using model chemistry: B3PW91/6-31G

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	-0.535
2	C	-0.280
3	C	-0.484
4	Br	-0.018
5	H	0.223
6	H	0.223
7	H	0.183
8	H	0.183
9	H	0.174
10	H	0.164
11	H	0.164

	x	y	z	Total
	1.450	2.072	0.000	2.529
CHELPG
AIM
ESP

	x	y	z
x	6.905	2.055	0.000
y	2.055	7.803	0.000
z	0.000	0.000	4.965

<r²>	210.055
(<r²>)^1/2	14.493

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

using model chemistry: B3PW91/6-31G

States and conformations

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