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	hartrees
Energy at 0K	-2689.840039
Energy at 298.15K	-2689.850368
HF Energy	-2689.840039
Nuclear repulsion energy	236.181773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3030	20.49
2	A'	3014	2983	17.95
3	A'	2987	2956	9.73
4	A'	2976	2945	19.43
5	A'	1458	1443	4.50
6	A'	1441	1426	0.84
7	A'	1430	1415	0.89
8	A'	1360	1346	1.38
9	A'	1310	1297	1.91
10	A'	1206	1193	33.88
11	A'	1085	1074	1.02
12	A'	1022	1012	1.08
13	A'	884	875	10.16
14	A'	650	644	18.97
15	A'	305	301	1.19
16	A'	207	204	1.24
17	A"	3077	3045	15.56
18	A"	3053	3021	22.82
19	A"	3023	2992	0.57
20	A"	1449	1434	7.03
21	A"	1274	1261	0.03
22	A"	1199	1186	0.20
23	A"	1024	1014	1.81
24	A"	829	821	0.06
25	A"	725	718	4.26
26	A"	233	230	0.02
27	A"	119	117	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.830	0.000
C2	1.511	0.640	0.000
C3	2.248	1.986	0.000
Br4	-0.937	-0.873	0.000
H5	-0.345	1.372	0.893
H6	-0.345	1.372	-0.893
H7	1.799	0.045	0.884
H8	1.799	0.045	-0.884
H9	3.339	1.834	0.000
H10	1.993	2.585	-0.890
H11	1.993	2.585	0.890

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	2.5276	1.9445	1.1000	1.1000	2.1530	2.1530	3.4865	2.8006	2.8006
C2	1.5233		1.5347	2.8780	2.1861	2.1861	1.1033	1.1033	2.1834	2.1928	2.1928
C3	2.5276	1.5347		4.2802	2.8101	2.8101	2.1792	2.1792	1.1013	1.1029	1.1029
Br4	1.9445	2.8780	4.2802		2.4883	2.4883	3.0185	3.0185	5.0610	4.6193	4.6193
H5	1.1000	2.1861	2.8101	2.4883		1.7863	2.5215	3.0846	3.8183	3.1807	2.6336
H6	1.1000	2.1861	2.8101	2.4883	1.7863		3.0846	2.5215	3.8183	2.6336	3.1807
H7	2.1530	1.1033	2.1792	3.0185	2.5215	3.0846		1.7673	2.5204	3.1040	2.5471
H8	2.1530	1.1033	2.1792	3.0185	3.0846	2.5215	1.7673		2.5204	2.5471	3.1040
H9	3.4865	2.1834	1.1013	5.0610	3.8183	3.8183	2.5204	2.5204		1.7795	1.7795
H10	2.8006	2.1928	1.1029	4.6193	3.1807	2.6336	3.1040	2.5471	1.7795		1.7807
H11	2.8006	2.1928	1.1029	4.6193	2.6336	3.1807	2.5471	3.1040	1.7795	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.497	C1	C2	H7	109.056
C1	C2	H8	109.056	C2	C1	Br4	111.605
C2	C1	H5	111.872	C2	C1	H6	111.872
C2	C3	H9	110.782	C2	C3	H10	111.433
C2	C3	H11	111.433	C3	C2	H7	110.328
C3	C2	H8	110.328	Br4	C1	H5	106.297
Br4	C1	H6	106.297	H5	C1	H6	108.580
H7	C2	H8	106.434	H9	C3	H10	107.678
H9	C3	H11	107.678	H10	C3	H11	107.658

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.334
2	C	-0.165
3	C	-0.430
4	Br	-0.043
5	H	0.155
6	H	0.155
7	H	0.131
8	H	0.131
9	H	0.136
10	H	0.132
11	H	0.132

	x	y	z	Total
	1.290	1.689	0.000	2.125
CHELPG
AIM
ESP

	x	y	z
x	8.853	1.770	0.000
y	1.770	8.853	0.000
z	0.000	0.000	6.776

<r²>	206.440
(<r²>)^1/2	14.368

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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