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	hartrees
Energy at 0K	-2691.475100
Energy at 298.15K	-2691.485414
HF Energy	-2691.475100
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3010	35.89
2	A'	3049	2989	19.85
3	A'	3007	2948	13.84
4	A'	2990	2931	29.82
5	A'	1510	1480	4.12
6	A'	1494	1465	0.95
7	A'	1484	1455	0.83
8	A'	1410	1382	1.04
9	A'	1349	1322	3.91
10	A'	1237	1213	50.83
11	A'	1102	1080	1.56
12	A'	1018	998	2.18
13	A'	893	875	10.44
14	A'	624	612	27.75
15	A'	300	294	2.62
16	A'	210	205	1.76
17	A"	3117	3056	19.30
18	A"	3066	3006	45.53
19	A"	3042	2982	0.02
20	A"	1500	1471	7.20
21	A"	1307	1282	0.00
22	A"	1230	1206	0.28
23	A"	1043	1022	2.10
24	A"	845	829	0.02
25	A"	741	727	4.30
26	A"	233	229	0.03
27	A"	112	109	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.856	0.000
C2	1.513	0.685	0.000
C3	2.221	2.051	0.000
Br4	-0.929	-0.906	0.000
H5	-0.363	1.372	0.895
H6	-0.363	1.372	-0.895
H7	1.812	0.102	0.883
H8	1.812	0.102	-0.883
H9	3.312	1.920	0.000
H10	1.952	2.641	-0.890
H11	1.952	2.641	0.890

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5227	2.5218	1.9914	1.0956	1.0956	2.1520	2.1520	3.4790	2.7905	2.7905
C2	1.5227		1.5379	2.9148	2.1895	2.1895	1.1001	1.1001	2.1820	2.1924	2.1924
C3	2.5218	1.5379		4.3199	2.8174	2.8174	2.1789	2.1789	1.0993	1.1006	1.1006
Br4	1.9914	2.9148	4.3199		2.5122	2.5122	3.0506	3.0506	5.0965	4.6549	4.6549
H5	1.0956	2.1895	2.8174	2.5122		1.7905	2.5189	3.0835	3.8222	3.1865	2.6397
H6	1.0956	2.1895	2.8174	2.5122	1.7905		3.0835	2.5189	3.8222	2.6397	3.1865
H7	2.1520	1.1001	2.1789	3.0506	2.5189	3.0835		1.7667	2.5179	3.1000	2.5430
H8	2.1520	1.1001	2.1789	3.0506	3.0835	2.5189	1.7667		2.5179	2.5430	3.1000
H9	3.4790	2.1820	1.0993	5.0965	3.8222	3.8222	2.5179	2.5179		1.7777	1.7777
H10	2.7905	2.1924	1.1006	4.6549	3.1865	2.6397	3.1000	2.5430	1.7777		1.7790
H11	2.7905	2.1924	1.1006	4.6549	2.6397	3.1865	2.5430	3.1000	1.7777	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.107	C1	C2	H7	109.118
C1	C2	H8	109.118	C2	C1	Br4	111.641
C2	C1	H5	112.125	C2	C1	H6	112.125
C2	C3	H9	110.554	C2	C3	H10	111.336
C2	C3	H11	111.336	C3	C2	H7	110.255
C3	C2	H8	110.255	Br4	C1	H5	105.544
Br4	C1	H6	105.544	H5	C1	H6	109.455
H7	C2	H8	106.882	H9	C3	H10	107.797
H9	C3	H11	107.797	H10	C3	H11	107.865

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

using model chemistry: B97D3/6-31G*

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	-0.293
2	C	-0.264
3	C	-0.466
4	Br	-0.153
5	H	0.188
6	H	0.188
7	H	0.164
8	H	0.164
9	H	0.163
10	H	0.154
11	H	0.154

	x	y	z	Total
	1.341	1.859	0.000	2.293
CHELPG
AIM
ESP

	x	y	z
x	8.011	1.863	0.000
y	1.863	8.333	0.000
z	0.000	0.000	6.040

<r²>	209.862
(<r²>)^1/2	14.487

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

using model chemistry: B97D3/6-31G*

States and conformations

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