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	hartrees
Energy at 0K	-33.624703
Energy at 298.15K	-33.635265
HF Energy	-33.624703
Nuclear repulsion energy	68.170765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	2980	60.23
2	A'	3289	2965	75.43
3	A'	3250	2930	20.31
4	A'	3204	2888	60.87
5	A'	1648	1485	6.80
6	A'	1633	1472	3.30
7	A'	1618	1459	4.85
8	A'	1561	1407	3.02
9	A'	1502	1354	10.64
10	A'	1382	1246	82.78
11	A'	1215	1095	4.65
12	A'	1117	1007	2.44
13	A'	973	877	7.35
14	A'	659	594	56.10
15	A'	315	284	6.70
16	A'	223	201	2.49
17	A"	3393	3058	34.64
18	A"	3310	2983	93.19
19	A"	3276	2953	26.73
20	A"	1635	1473	10.86
21	A"	1431	1290	0.03
22	A"	1350	1217	0.21
23	A"	1153	1039	3.29
24	A"	936	844	0.06
25	A"	811	731	5.77
26	A"	246	221	0.06
27	A"	114	103	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.867	0.000
C2	1.527	0.708	0.000
C3	2.212	2.096	0.000
Br4	-0.929	-0.925	0.000
H5	-0.369	1.364	0.889
H6	-0.369	1.364	-0.889
H7	1.835	0.141	0.876
H8	1.835	0.141	-0.876
H9	3.296	1.985	0.000
H10	1.935	2.675	-0.883
H11	1.935	2.675	0.883

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5352	2.5304	2.0189	1.0827	1.0827	2.1591	2.1591	3.4803	2.7909	2.7909
C2	1.5352		1.5484	2.9494	2.1939	2.1939	1.0881	1.0881	2.1821	2.1943	2.1943
C3	2.5304	1.5484		4.3584	2.8258	2.8258	2.1760	2.1760	1.0896	1.0911	1.0911
Br4	2.0189	2.9494	4.3584		2.5185	2.5185	3.0892	3.0892	5.1305	4.6840	4.6840
H5	1.0827	2.1939	2.8258	2.5185		1.7774	2.5201	3.0766	3.8215	3.1877	2.6502
H6	1.0827	2.1939	2.8258	2.5185	1.7774		3.0766	2.5201	3.8215	2.6502	3.1877
H7	2.1591	1.0881	2.1760	3.0892	2.5201	3.0766		1.7524	2.5112	3.0864	2.5362
H8	2.1591	1.0881	2.1760	3.0892	3.0766	2.5201	1.7524		2.5112	2.5362	3.0864
H9	3.4803	2.1821	1.0896	5.1305	3.8215	3.8215	2.5112	2.5112		1.7626	1.7626
H10	2.7909	2.1943	1.0911	4.6840	3.1877	2.6502	3.0864	2.5362	1.7626		1.7652
H11	2.7909	2.1943	1.0911	4.6840	2.6502	3.1877	2.5362	3.0864	1.7626	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.288	C1	C2	H7	109.602
C1	C2	H8	109.602	C2	C1	Br4	111.443
C2	C1	H5	112.724	C2	C1	H6	112.724
C2	C3	H9	110.414	C2	C3	H10	111.288
C2	C3	H11	111.288	C3	C2	H7	110.016
C3	C2	H8	110.016	Br4	C1	H5	104.502
Br4	C1	H6	104.502	H5	C1	H6	110.334
H7	C2	H8	107.265	H9	C3	H10	107.861
H9	C3	H11	107.861	H10	C3	H11	107.985

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

using model chemistry: HF/CEP-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	-0.453
2	C	-0.027
3	C	-0.331
4	Br	-0.051
5	H	0.161
6	H	0.161
7	H	0.104
8	H	0.104
9	H	0.142
10	H	0.095
11	H	0.095

	x	y	z	Total
	1.695	2.499	0.000	3.019
CHELPG
AIM
ESP

	x	y	z
x	6.774	2.530	0.000
y	2.530	8.323	0.000
z	0.000	0.000	4.470

<r²>	137.828
(<r²>)^1/2	11.740

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

using model chemistry: HF/CEP-31G

States and conformations

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