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	hartrees
Energy at 0K	-2692.213987
Energy at 298.15K	-2692.224421
HF Energy	-2692.213987
Nuclear repulsion energy	235.989515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3028	20.36
2	A'	3105	2987	16.77
3	A'	3070	2953	9.94
4	A'	3054	2937	24.06
5	A'	1481	1425	5.63
6	A'	1466	1410	1.13
7	A'	1460	1405	2.30
8	A'	1396	1342	0.90
9	A'	1352	1300	4.75
10	A'	1235	1188	39.78
11	A'	1123	1080	0.94
12	A'	1065	1025	0.98
13	A'	917	882	10.61
14	A'	665	639	23.90
15	A'	312	300	1.68
16	A'	213	205	1.33
17	A"	3176	3055	10.27
18	A"	3139	3019	28.74
19	A"	3112	2993	0.65
20	A"	1469	1413	8.57
21	A"	1306	1256	0.01
22	A"	1228	1181	0.16
23	A"	1048	1008	2.30
24	A"	850	818	0.04
25	A"	750	722	5.01
26	A"	243	234	0.05
27	A"	118	114	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.833	0.000
C2	1.505	0.673	0.000
C3	2.205	2.026	0.000
Br4	-0.924	-0.892	0.000
H5	-0.362	1.360	0.894
H6	-0.362	1.360	-0.894
H7	1.807	0.086	0.883
H8	1.807	0.086	-0.883
H9	3.298	1.902	0.000
H10	1.938	2.620	-0.889
H11	1.938	2.620	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5073	1.9568	1.0986	1.0986	2.1449	2.1449	3.4671	2.7816	2.7816
C2	1.5135		1.5238	2.8892	2.1807	2.1807	1.1021	1.1021	2.1740	2.1834	2.1834
C3	2.5073	1.5238		4.2786	2.7987	2.7987	2.1684	2.1684	1.1002	1.1019	1.1019
Br4	1.9568	2.8892	4.2786		2.4869	2.4869	3.0316	3.0316	5.0626	4.6162	4.6162
H5	1.0986	2.1807	2.7987	2.4869		1.7873	2.5146	3.0789	3.8065	3.1709	2.6221
H6	1.0986	2.1807	2.7987	2.4869	1.7873		3.0789	2.5146	3.8065	2.6221	3.1709
H7	2.1449	1.1021	2.1684	3.0316	2.5146	3.0789		1.7659	2.5102	3.0944	2.5366
H8	2.1449	1.1021	2.1684	3.0316	3.0789	2.5146	1.7659		2.5102	2.5366	3.0944
H9	3.4671	2.1740	1.1002	5.0626	3.8065	3.8065	2.5102	2.5102		1.7767	1.7767
H10	2.7816	2.1834	1.1019	4.6162	3.1709	2.6221	3.0944	2.5366	1.7767		1.7786
H11	2.7816	2.1834	1.1019	4.6162	2.6221	3.1709	2.5366	3.0944	1.7767	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.283	C1	C2	H7	109.169
C1	C2	H8	109.169	C2	C1	Br4	112.091
C2	C1	H5	112.225	C2	C1	H6	112.225
C2	C3	H9	110.862	C2	C3	H10	111.510
C2	C3	H11	111.510	C3	C2	H7	110.304
C3	C2	H8	110.304	Br4	C1	H5	105.497
Br4	C1	H6	105.497	H5	C1	H6	108.866
H7	C2	H8	106.483	H9	C3	H10	107.576
H9	C3	H11	107.576	H10	C3	H11	107.613

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

using model chemistry: HSEh1PBE/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	-0.147
2	C	-0.078
3	C	-0.094
4	Br	-0.118
5	H	0.091
6	H	0.091
7	H	0.055
8	H	0.055
9	H	0.051
10	H	0.047
11	H	0.047

	x	y	z	Total
	1.271	1.761	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	7.884	1.872	0.000
y	1.872	8.343	0.000
z	0.000	0.000	5.826

<r²>	206.782
(<r²>)^1/2	14.380

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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