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	hartrees
Energy at 0K	-2690.386406
Energy at 298.15K	-2690.396829
HF Energy	-2690.386406
Nuclear repulsion energy	236.357734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3006	23.51
2	A'	3127	2976	15.89
3	A'	3089	2939	10.20
4	A'	3070	2921	22.73
5	A'	1523	1449	6.06
6	A'	1508	1435	1.27
7	A'	1499	1426	1.82
8	A'	1429	1360	2.02
9	A'	1376	1309	6.46
10	A'	1261	1199	39.42
11	A'	1130	1075	1.86
12	A'	1061	1010	1.51
13	A'	918	874	10.46
14	A'	666	633	23.82
15	A'	312	297	1.84
16	A'	212	202	1.52
17	A"	3199	3044	9.98
18	A"	3153	3000	32.84
19	A"	3129	2977	0.13
20	A"	1515	1441	8.70
21	A"	1328	1263	0.01
22	A"	1250	1189	0.21
23	A"	1067	1015	2.17
24	A"	858	817	0.06
25	A"	750	714	5.02
26	A"	238	227	0.03
27	A"	117	111	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.839	0.000
C2	1.504	0.659	0.000
C3	2.226	2.004	0.000
Br4	-0.929	-0.884	0.000
H5	-0.354	1.361	0.889
H6	-0.354	1.361	-0.889
H7	1.794	0.073	0.877
H8	1.794	0.073	-0.877
H9	3.309	1.861	0.000
H10	1.969	2.596	-0.884
H11	1.969	2.596	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5147	2.5119	1.9574	1.0898	1.0898	2.1386	2.1386	3.4629	2.7827	2.7827
C2	1.5147		1.5262	2.8807	2.1762	2.1762	1.0940	1.0940	2.1684	2.1788	2.1788
C3	2.5119	1.5262		4.2765	2.8036	2.8036	2.1645	2.1645	1.0924	1.0938	1.0938
Br4	1.9574	2.8807	4.2765		2.4816	2.4816	3.0159	3.0159	5.0488	4.6136	4.6136
H5	1.0898	2.1762	2.8036	2.4816		1.7775	2.5047	3.0645	3.8024	3.1726	2.6314
H6	1.0898	2.1762	2.8036	2.4816	1.7775		3.0645	2.5047	3.8024	2.6314	3.1726
H7	2.1386	1.0940	2.1645	3.0159	2.5047	3.0645		1.7539	2.5025	3.0814	2.5289
H8	2.1386	1.0940	2.1645	3.0159	3.0645	2.5047	1.7539		2.5025	2.5289	3.0814
H9	3.4629	2.1684	1.0924	5.0488	3.8024	3.8024	2.5025	2.5025		1.7646	1.7646
H10	2.7827	2.1788	1.0938	4.6136	3.1726	2.6314	3.0814	2.5289	1.7646		1.7672
H11	2.7827	2.1788	1.0938	4.6136	2.6314	3.1726	2.5289	3.0814	1.7646	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.392	C1	C2	H7	109.068
C1	C2	H8	109.068	C2	C1	Br4	111.495
C2	C1	H5	112.322	C2	C1	H6	112.322
C2	C3	H9	110.710	C2	C3	H10	111.457
C2	C3	H11	111.457	C3	C2	H7	110.306
C3	C2	H8	110.306	Br4	C1	H5	105.489
Br4	C1	H6	105.489	H5	C1	H6	109.284
H7	C2	H8	106.570	H9	C3	H10	107.638
H9	C3	H11	107.638	H10	C3	H11	107.763

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

using model chemistry: mPW1PW91/6-31G**

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	-0.266
2	C	-0.248
3	C	-0.408
4	Br	-0.153
5	H	0.176
6	H	0.176
7	H	0.152
8	H	0.152
9	H	0.145
10	H	0.137
11	H	0.137

	x	y	z	Total
	1.330	1.835	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	7.820	1.717	0.000
y	1.717	8.112	0.000
z	0.000	0.000	5.997

<r²>	206.087
(<r²>)^1/2	14.356

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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