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	hartrees
Energy at 0K	-2692.644825
Energy at 298.15K	-2692.655232
HF Energy	-2692.644825
Nuclear repulsion energy	235.343365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3023	21.61
2	A'	3094	2985	16.77
3	A'	3059	2952	10.26
4	A'	3042	2935	25.50
5	A'	1480	1428	5.43
6	A'	1465	1414	1.18
7	A'	1458	1407	2.08
8	A'	1394	1345	0.78
9	A'	1348	1300	4.19
10	A'	1232	1189	41.28
11	A'	1116	1077	1.01
12	A'	1055	1018	1.11
13	A'	912	880	10.53
14	A'	656	633	24.77
15	A'	309	298	1.80
16	A'	211	204	1.39
17	A"	3164	3054	10.50
18	A"	3126	3016	30.13
19	A"	3099	2990	0.70
20	A"	1467	1416	8.17
21	A"	1303	1258	0.01
22	A"	1225	1182	0.14
23	A"	1045	1008	2.20
24	A"	849	819	0.05
25	A"	749	722	5.11
26	A"	240	232	0.06
27	A"	116	112	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.836	0.000
C2	1.508	0.678	0.000
C3	2.211	2.034	0.000
Br4	-0.926	-0.896	0.000
H5	-0.365	1.360	0.894
H6	-0.365	1.360	-0.894
H7	1.811	0.093	0.883
H8	1.811	0.093	-0.883
H9	3.304	1.907	0.000
H10	1.946	2.629	-0.890
H11	1.946	2.629	0.890

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5163	2.5147	1.9640	1.0988	1.0988	2.1481	2.1481	3.4733	2.7913	2.7913
C2	1.5163		1.5273	2.8988	2.1846	2.1846	1.1024	1.1024	2.1760	2.1879	2.1879
C3	2.5147	1.5273		4.2926	2.8087	2.8087	2.1704	2.1704	1.1007	1.1023	1.1023
Br4	1.9640	2.8988	4.2926		2.4910	2.4910	3.0414	3.0414	5.0744	4.6327	4.6327
H5	1.0988	2.1846	2.8087	2.4910		1.7881	2.5187	3.0826	3.8158	3.1828	2.6360
H6	1.0988	2.1846	2.8087	2.4910	1.7881		3.0826	2.5187	3.8158	2.6360	3.1828
H7	2.1481	1.1024	2.1704	3.0414	2.5187	3.0826		1.7664	2.5100	3.0973	2.5398
H8	2.1481	1.1024	2.1704	3.0414	3.0826	2.5187	1.7664		2.5100	2.5398	3.0973
H9	3.4733	2.1760	1.1007	5.0744	3.8158	3.8158	2.5100	2.5100		1.7770	1.7770
H10	2.7913	2.1879	1.1023	4.6327	3.1828	2.6360	3.0973	2.5398	1.7770		1.7794
H11	2.7913	2.1879	1.1023	4.6327	2.6360	3.1828	2.5398	3.0973	1.7770	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.429	C1	C2	H7	109.204
C1	C2	H8	109.204	C2	C1	Br4	112.157
C2	C1	H5	112.332	C2	C1	H6	112.332
C2	C3	H9	110.744	C2	C3	H10	111.595
C2	C3	H11	111.595	C3	C2	H7	110.196
C3	C2	H8	110.196	Br4	C1	H5	105.319
Br4	C1	H6	105.319	H5	C1	H6	108.910
H7	C2	H8	106.480	H9	C3	H10	107.539
H9	C3	H11	107.539	H10	C3	H11	107.631

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

using model chemistry: B3PW91/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	-0.143
2	C	-0.076
3	C	-0.094
4	Br	-0.123
5	H	0.091
6	H	0.091
7	H	0.055
8	H	0.055
9	H	0.050
10	H	0.047
11	H	0.047

	x	y	z	Total
	1.291	1.786	0.000	2.204
CHELPG
AIM
ESP

	x	y	z
x	7.901	1.901	0.000
y	1.901	8.371	0.000
z	0.000	0.000	5.815

<r²>	207.847
(<r²>)^1/2	14.417

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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