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	hartrees
Energy at 0K	-2679.462222
Energy at 298.15K	-2679.472728
HF Energy	-2679.462222
Nuclear repulsion energy	236.192094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3022	20.64
2	A'	3120	2995	13.99
3	A'	3091	2967	5.25
4	A'	3065	2943	17.60
5	A'	1566	1503	10.62
6	A'	1551	1488	4.34
7	A'	1531	1470	3.13
8	A'	1463	1404	12.31
9	A'	1388	1332	4.47
10	A'	1292	1241	26.08
11	A'	1139	1093	7.26
12	A'	1042	1000	2.12
13	A'	920	884	11.07
14	A'	693	665	17.93
15	A'	323	310	1.31
16	A'	216	207	1.36
17	A"	3189	3061	10.66
18	A"	3148	3022	21.47
19	A"	3123	2998	1.37
20	A"	1564	1501	12.80
21	A"	1363	1308	0.01
22	A"	1280	1229	0.06
23	A"	1096	1052	3.33
24	A"	886	850	0.12
25	A"	770	739	8.61
26	A"	246	236	0.05
27	A"	123	118	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.843	0.000
C2	1.510	0.636	0.000
C3	2.238	1.990	0.000
Br4	-0.933	-0.876	0.000
H5	-0.333	1.376	0.894
H6	-0.333	1.376	-0.894
H7	1.792	0.053	0.884
H8	1.792	0.053	-0.884
H9	3.323	1.843	0.000
H10	1.972	2.575	-0.889
H11	1.972	2.575	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5242	2.5143	1.9568	1.0922	1.0922	2.1485	2.1485	3.4700	2.7706	2.7706
C2	1.5242		1.5369	2.8738	2.1775	2.1775	1.0958	1.0958	2.1778	2.1819	2.1819
C3	2.5143	1.5369		4.2746	2.7899	2.7899	2.1751	2.1751	1.0952	1.0964	1.0964
Br4	1.9568	2.8738	4.2746		2.4962	2.4962	3.0121	3.0121	5.0509	4.5980	4.5980
H5	1.0922	2.1775	2.7899	2.4962		1.7879	2.5023	3.0697	3.7924	3.1510	2.5982
H6	1.0922	2.1775	2.7899	2.4962	1.7879		3.0697	2.5023	3.7924	2.5982	3.1510
H7	2.1485	1.0958	2.1751	3.0121	2.5023	3.0697		1.7683	2.5158	3.0875	2.5277
H8	2.1485	1.0958	2.1751	3.0121	3.0697	2.5023	1.7683		2.5158	2.5277	3.0875
H9	3.4700	2.1778	1.0952	5.0509	3.7924	3.7924	2.5158	2.5158		1.7748	1.7748
H10	2.7706	2.1819	1.0964	4.5980	3.1510	2.5982	3.0875	2.5277	1.7748		1.7776
H11	2.7706	2.1819	1.0964	4.5980	2.5982	3.1510	2.5277	3.0875	1.7748	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.443	C1	C2	H7	109.082
C1	C2	H8	109.082	C2	C1	Br4	110.679
C2	C1	H5	111.596	C2	C1	H6	111.596
C2	C3	H9	110.537	C2	C3	H10	110.794
C2	C3	H11	110.794	C3	C2	H7	110.295
C3	C2	H8	110.295	Br4	C1	H5	106.430
Br4	C1	H6	106.430	H5	C1	H6	109.857
H7	C2	H8	107.580	H9	C3	H10	108.153
H9	C3	H11	108.153	H10	C3	H11	108.313

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.474
2	C	-0.457
3	C	-0.629
4	Br	-0.083
5	H	0.255
6	H	0.255
7	H	0.238
8	H	0.238
9	H	0.226
10	H	0.216
11	H	0.216

	x	y	z	Total
	1.194	1.660	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	7.193	1.678	0.000
y	1.678	7.538	0.000
z	0.000	0.000	5.462

<r²>	205.847
(<r²>)^1/2	14.347

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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