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	hartrees
Energy at 0K	-2690.235071
Energy at 298.15K	-2690.245486
HF Energy	-2690.235071
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2996	27.26
2	A'	3134	2972	16.28
3	A'	3085	2926	12.40
4	A'	3067	2909	24.75
5	A'	1539	1460	6.26
6	A'	1525	1447	1.25
7	A'	1522	1444	2.43
8	A'	1454	1379	2.52
9	A'	1397	1325	6.82
10	A'	1278	1212	41.89
11	A'	1139	1080	2.31
12	A'	1062	1008	1.34
13	A'	927	879	8.71
14	A'	679	644	24.04
15	A'	318	302	1.82
16	A'	220	209	1.46
17	A"	3202	3037	11.02
18	A"	3145	2983	39.00
19	A"	3123	2962	0.01
20	A"	1533	1454	9.41
21	A"	1343	1274	0.01
22	A"	1260	1195	0.25
23	A"	1078	1022	2.15
24	A"	871	826	0.01
25	A"	755	717	4.37
26	A"	225	214	0.01
27	A"	107	101	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.839	0.000
C2	1.509	0.659	0.000
C3	2.222	2.013	0.000
Br4	-0.929	-0.886	0.000
H5	-0.352	1.360	0.891
H6	-0.352	1.360	-0.891
H7	1.802	0.077	0.881
H8	1.802	0.077	-0.881
H9	3.308	1.874	0.000
H10	1.959	2.601	-0.886
H11	1.959	2.601	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5194	2.5135	1.9592	1.0909	1.0909	2.1452	2.1452	3.4661	2.7800	2.7800
C2	1.5194		1.5309	2.8859	2.1790	2.1790	1.0953	1.0953	2.1713	2.1820	2.1820
C3	2.5135	1.5309		4.2821	2.8012	2.8012	2.1680	2.1680	1.0944	1.0959	1.0959
Br4	1.9592	2.8859	4.2821		2.4847	2.4847	3.0266	3.0266	5.0567	4.6137	4.6137
H5	1.0909	2.1790	2.8012	2.4847		1.7826	2.5069	3.0699	3.8016	3.1685	2.6228
H6	1.0909	2.1790	2.8012	2.4847	1.7826		3.0699	2.5069	3.8016	2.6228	3.1685
H7	2.1452	1.0953	2.1680	3.0266	2.5069	3.0699		1.7611	2.5046	3.0850	2.5288
H8	2.1452	1.0953	2.1680	3.0266	3.0699	2.5069	1.7611		2.5046	2.5288	3.0850
H9	3.4661	2.1713	1.0944	5.0567	3.8016	3.8016	2.5046	2.5046		1.7703	1.7703
H10	2.7800	2.1820	1.0959	4.6137	3.1685	2.6228	3.0850	2.5288	1.7703		1.7730
H11	2.7800	2.1820	1.0959	4.6137	2.6228	3.1685	2.5288	3.0850	1.7703	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.981	C1	C2	H7	109.190
C1	C2	H8	109.190	C2	C1	Br4	111.497
C2	C1	H5	112.141	C2	C1	H6	112.141
C2	C3	H9	110.494	C2	C3	H10	111.259
C2	C3	H11	111.259	C3	C2	H7	110.182
C3	C2	H8	110.182	Br4	C1	H5	105.542
Br4	C1	H6	105.542	H5	C1	H6	109.572
H7	C2	H8	107.023	H9	C3	H10	107.850
H9	C3	H11	107.850	H10	C3	H11	107.985

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

using model chemistry: wB97X-D/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	-0.326
2	C	-0.300
3	C	-0.508
4	Br	-0.154
5	H	0.206
6	H	0.206
7	H	0.180
8	H	0.180
9	H	0.179
10	H	0.168
11	H	0.168

	x	y	z	Total
	1.326	1.837	0.000	2.265
CHELPG
AIM
ESP

	x	y	z
x	7.680	1.660	0.000
y	1.660	8.034	0.000
z	0.000	0.000	5.984

<r²>	206.573
(<r²>)^1/2	14.373

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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