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	hartrees
Energy at 0K	-2691.068823
Energy at 298.15K	-2691.079335
HF Energy	-2690.075154
Nuclear repulsion energy	236.729107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3006	23.40
2	A'	3129	2964	19.68
3	A'	3102	2938	8.48
4	A'	3080	2917	21.72
5	A'	1547	1465	10.18
6	A'	1531	1450	1.58
7	A'	1519	1439	2.52
8	A'	1450	1373	5.52
9	A'	1399	1325	11.15
10	A'	1298	1229	32.08
11	A'	1145	1084	2.40
12	A'	1078	1021	1.57
13	A'	930	881	9.59
14	A'	694	657	17.65
15	A'	321	304	1.10
16	A'	221	209	1.29
17	A"	3202	3032	14.19
18	A"	3171	3003	29.03
19	A"	3149	2982	0.02
20	A"	1541	1459	11.59
21	A"	1356	1284	0.00
22	A"	1277	1210	0.68
23	A"	1100	1042	3.36
24	A"	880	833	0.00
25	A"	758	718	4.90
26	A"	244	231	0.05
27	A"	120	114	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.831	0.000
C2	1.506	0.655	0.000
C3	2.212	2.010	0.000
Br4	-0.926	-0.883	0.000
H5	-0.342	1.362	0.888
H6	-0.342	1.362	-0.888
H7	1.801	0.075	0.879
H8	1.801	0.075	-0.879
H9	3.297	1.882	0.000
H10	1.946	2.595	-0.884
H11	1.946	2.595	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5068	1.9484	1.0902	1.0902	2.1418	2.1418	3.4601	2.7716	2.7716
C2	1.5166		1.5278	2.8782	2.1696	2.1696	1.0934	1.0934	2.1703	2.1769	2.1769
C3	2.5068	1.5278		4.2686	2.7813	2.7813	2.1648	2.1648	1.0921	1.0930	1.0930
Br4	1.9484	2.8782	4.2686		2.4842	2.4842	3.0212	3.0212	5.0476	4.5970	4.5970
H5	1.0902	2.1696	2.7813	2.4842		1.7768	2.5003	3.0617	3.7820	3.1465	2.5998
H6	1.0902	2.1696	2.7813	2.4842	1.7768		3.0617	2.5003	3.7820	2.5998	3.1465
H7	2.1418	1.0934	2.1648	3.0212	2.5003	3.0617		1.7572	2.5048	3.0790	2.5245
H8	2.1418	1.0934	2.1648	3.0212	3.0617	2.5003	1.7572		2.5048	2.5245	3.0790
H9	3.4601	2.1703	1.0921	5.0476	3.7820	3.7820	2.5048	2.5048		1.7647	1.7647
H10	2.7716	2.1769	1.0930	4.5970	3.1465	2.5998	3.0790	2.5245	1.7647		1.7681
H11	2.7716	2.1769	1.0930	4.5970	2.5998	3.1465	2.5245	3.0790	1.7647	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.857	C1	C2	H7	109.223
C1	C2	H8	109.223	C2	C1	Br4	111.723
C2	C1	H5	111.625	C2	C1	H6	111.625
C2	C3	H9	110.769	C2	C3	H10	111.245
C2	C3	H11	111.245	C3	C2	H7	110.251
C3	C2	H8	110.251	Br4	C1	H5	106.214
Br4	C1	H6	106.214	H5	C1	H6	109.151
H7	C2	H8	106.946	H9	C3	H10	107.730
H9	C3	H11	107.730	H10	C3	H11	107.966

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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