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	hartrees
Energy at 0K	-2690.489371
Energy at 298.15K	-2690.499795
HF Energy	-2690.489371
Nuclear repulsion energy	236.791161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3021	25.07
2	A'	3136	2994	16.18
3	A'	3097	2957	10.41
4	A'	3079	2940	23.34
5	A'	1536	1467	5.89
6	A'	1521	1452	1.13
7	A'	1513	1444	1.68
8	A'	1439	1374	1.90
9	A'	1383	1320	5.84
10	A'	1264	1207	42.44
11	A'	1134	1083	1.72
12	A'	1066	1018	1.40
13	A'	921	879	10.11
14	A'	663	633	23.73
15	A'	310	296	1.87
16	A'	210	201	1.49
17	A"	3205	3060	11.33
18	A"	3159	3016	34.52
19	A"	3134	2993	0.06
20	A"	1528	1459	8.87
21	A"	1333	1273	0.02
22	A"	1254	1197	0.30
23	A"	1069	1020	2.29
24	A"	859	821	0.04
25	A"	751	717	4.63
26	A"	239	228	0.03
27	A"	118	113	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.838	0.000
C2	1.501	0.655	0.000
C3	2.223	1.997	0.000
Br4	-0.927	-0.881	0.000
H5	-0.352	1.361	0.888
H6	-0.352	1.361	-0.888
H7	1.790	0.069	0.877
H8	1.790	0.069	-0.877
H9	3.305	1.855	0.000
H10	1.966	2.588	-0.884
H11	1.966	2.588	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5069	1.9531	1.0890	1.0890	2.1364	2.1364	3.4583	2.7765	2.7765
C2	1.5126		1.5240	2.8737	2.1730	2.1730	1.0934	1.0934	2.1665	2.1760	2.1760
C3	2.5069	1.5240		4.2671	2.7965	2.7965	2.1624	2.1624	1.0922	1.0936	1.0936
Br4	1.9531	2.8737	4.2671		2.4794	2.4794	3.0091	3.0091	5.0399	4.6030	4.6030
H5	1.0890	2.1730	2.7965	2.4794		1.7757	2.5015	3.0613	3.7956	3.1645	2.6223
H6	1.0890	2.1730	2.7965	2.4794	1.7757		3.0613	2.5015	3.7956	2.6223	3.1645
H7	2.1364	1.0934	2.1624	3.0091	2.5015	3.0613		1.7537	2.5010	3.0788	2.5259
H8	2.1364	1.0934	2.1624	3.0091	3.0613	2.5015	1.7537		2.5010	2.5259	3.0788
H9	3.4583	2.1665	1.0922	5.0399	3.7956	3.7956	2.5010	2.5010		1.7647	1.7647
H10	2.7765	2.1760	1.0936	4.6030	3.1645	2.6223	3.0788	2.5259	1.7647		1.7670
H11	2.7765	2.1760	1.0936	4.6030	2.6223	3.1645	2.5259	3.0788	1.7647	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.290	C1	C2	H7	109.071
C1	C2	H8	109.071	C2	C1	Br4	111.396
C2	C1	H5	112.257	C2	C1	H6	112.257
C2	C3	H9	110.727	C2	C3	H10	111.402
C2	C3	H11	111.402	C3	C2	H7	110.329
C3	C2	H8	110.329	Br4	C1	H5	105.643
Br4	C1	H6	105.643	H5	C1	H6	109.231
H7	C2	H8	106.626	H9	C3	H10	107.676
H9	C3	H11	107.676	H10	C3	H11	107.785

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

using model chemistry: B1B95/6-31G**

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	-0.331
2	C	-0.304
3	C	-0.501
4	Br	-0.147
5	H	0.205
6	H	0.205
7	H	0.181
8	H	0.181
9	H	0.177
10	H	0.167
11	H	0.167

	x	y	z	Total
	1.308	1.800	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	7.733	1.698	0.000
y	1.698	8.023	0.000
z	0.000	0.000	5.935

<r²>	205.327
(<r²>)^1/2	14.329

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

using model chemistry: B1B95/6-31G**

States and conformations

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