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	hartrees
Energy at 0K	-2690.371453
Energy at 298.15K	-2690.381876
HF Energy	-2690.371453
Nuclear repulsion energy	237.497406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3008	22.70
2	A'	3089	2970	17.20
3	A'	3057	2939	9.60
4	A'	3043	2925	21.60
5	A'	1501	1443	5.16
6	A'	1485	1428	0.83
7	A'	1475	1419	1.37
8	A'	1405	1351	1.61
9	A'	1358	1306	2.85
10	A'	1249	1201	33.49
11	A'	1116	1073	1.28
12	A'	1050	1009	1.03
13	A'	909	874	9.13
14	A'	676	650	19.55
15	A'	314	301	1.19
16	A'	213	204	1.22
17	A"	3153	3032	12.78
18	A"	3122	3002	27.47
19	A"	3095	2975	0.32
20	A"	1493	1435	7.44
21	A"	1314	1263	0.05
22	A"	1237	1189	0.21
23	A"	1060	1019	1.75
24	A"	854	821	0.05
25	A"	743	714	4.27
26	A"	237	228	0.02
27	A"	119	114	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.824	0.000
C2	1.506	0.633	0.000
C3	2.243	1.971	0.000
Br4	-0.934	-0.866	0.000
H5	-0.341	1.363	0.886
H6	-0.341	1.363	-0.886
H7	1.792	0.043	0.878
H8	1.792	0.043	-0.878
H9	3.326	1.817	0.000
H10	1.991	2.567	-0.885
H11	1.991	2.567	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5177	2.5191	1.9312	1.0919	1.0919	2.1427	2.1427	3.4708	2.7903	2.7903
C2	1.5177		1.5282	2.8636	2.1743	2.1743	1.0956	1.0956	2.1715	2.1815	2.1815
C3	2.5191	1.5282		4.2597	2.7980	2.7980	2.1665	2.1665	1.0939	1.0954	1.0954
Br4	1.9312	2.8636	4.2597		2.4713	2.4713	3.0047	3.0047	5.0347	4.5965	4.5965
H5	1.0919	2.1743	2.7980	2.4713		1.7729	2.5080	3.0663	3.7991	3.1661	2.6244
H6	1.0919	2.1743	2.7980	2.4713	1.7729		3.0663	2.5080	3.7991	2.6244	3.1661
H7	2.1427	1.0956	2.1665	3.0047	2.5080	3.0663		1.7554	2.5044	3.0849	2.5319
H8	2.1427	1.0956	2.1665	3.0047	3.0663	2.5080	1.7554		2.5044	2.5319	3.0849
H9	3.4708	2.1715	1.0939	5.0347	3.7991	3.7991	2.5044	2.5044		1.7675	1.7675
H10	2.7903	2.1815	1.0954	4.5965	3.1661	2.6244	3.0849	2.5319	1.7675		1.7692
H11	2.7903	2.1815	1.0954	4.5965	2.6244	3.1661	2.5319	3.0849	1.7675	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.592	C1	C2	H7	109.083
C1	C2	H8	109.083	C2	C1	Br4	111.696
C2	C1	H5	111.818	C2	C1	H6	111.818
C2	C3	H9	110.730	C2	C3	H10	111.439
C2	C3	H11	111.439	C3	C2	H7	110.233
C3	C2	H8	110.233	Br4	C1	H5	106.325
Br4	C1	H6	106.325	H5	C1	H6	108.544
H7	C2	H8	106.473	H9	C3	H10	107.673
H9	C3	H11	107.673	H10	C3	H11	107.710

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

using model chemistry: B3PW91/6-31G(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	-0.363
2	C	-0.203
3	C	-0.461
4	Br	-0.049
5	H	0.173
6	H	0.173
7	H	0.146
8	H	0.146
9	H	0.149
10	H	0.144
11	H	0.144

	x	y	z	Total
	1.305	1.728	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	8.590	1.664	0.000
y	1.664	8.644	0.000
z	0.000	0.000	6.674

<r²>	204.510
(<r²>)^1/2	14.301

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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