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	hartrees
Energy at 0K	-2688.420211
Energy at 298.15K	-2688.430712
HF Energy	-2687.768739
Nuclear repulsion energy	238.451381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3025	14.12
2	A'	3141	2967	13.44
3	A'	3121	2947	5.12
4	A'	3105	2933	14.09
5	A'	1536	1451	5.04
6	A'	1519	1434	0.84
7	A'	1507	1423	1.61
8	A'	1430	1351	2.25
9	A'	1377	1301	3.48
10	A'	1272	1202	29.63
11	A'	1135	1072	1.45
12	A'	1072	1013	1.02
13	A'	926	874	8.40
14	A'	711	671	14.03
15	A'	322	305	0.70
16	A'	219	207	1.01
17	A"	3213	3035	10.94
18	A"	3198	3021	13.08
19	A"	3171	2995	0.57
20	A"	1530	1445	7.64
21	A"	1336	1262	0.04
22	A"	1259	1189	0.26
23	A"	1081	1021	1.86
24	A"	866	818	0.03
25	A"	753	711	3.88
26	A"	246	232	0.02
27	A"	119	112	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.819	0.000
C2	1.505	0.619	0.000
C3	2.229	1.965	0.000
Br4	-0.930	-0.861	0.000
H5	-0.329	1.363	0.885
H6	-0.329	1.363	-0.885
H7	1.789	0.034	0.877
H8	1.789	0.034	-0.877
H9	3.310	1.825	0.000
H10	1.967	2.552	-0.883
H11	1.967	2.552	0.883

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5060	1.9202	1.0899	1.0899	2.1413	2.1413	3.4598	2.7662	2.7662
C2	1.5182		1.5278	2.8500	2.1683	2.1683	1.0924	1.0924	2.1709	2.1742	2.1742
C3	2.5060	1.5278		4.2385	2.7726	2.7726	2.1664	2.1664	1.0906	1.0917	1.0917
Br4	1.9202	2.8500	4.2385		2.4682	2.4682	2.9938	2.9938	5.0198	4.5630	4.5630
H5	1.0899	2.1683	2.7726	2.4682		1.7693	2.5008	3.0593	3.7739	3.1320	2.5857
H6	1.0899	2.1683	2.7726	2.4682	1.7693		3.0593	2.5008	3.7739	2.5857	3.1320
H7	2.1413	1.0924	2.1664	2.9938	2.5008	3.0593		1.7549	2.5090	3.0775	2.5244
H8	2.1413	1.0924	2.1664	2.9938	3.0593	2.5008	1.7549		2.5090	2.5244	3.0775
H9	3.4598	2.1709	1.0906	5.0198	3.7739	3.7739	2.5090	2.5090		1.7638	1.7638
H10	2.7662	2.1742	1.0917	4.5630	3.1320	2.5857	3.0775	2.5244	1.7638		1.7654
H11	2.7662	2.1742	1.0917	4.5630	2.5857	3.1320	2.5244	3.0775	1.7638	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.716	C1	C2	H7	109.129
C1	C2	H8	109.129	C2	C1	Br4	111.433
C2	C1	H5	111.424	C2	C1	H6	111.424
C2	C3	H9	110.906	C2	C3	H10	111.099
C2	C3	H11	111.099	C3	C2	H7	110.446
C3	C2	H8	110.446	Br4	C1	H5	106.905
Br4	C1	H6	106.905	H5	C1	H6	108.524
H7	C2	H8	106.882	H9	C3	H10	107.842
H9	C3	H11	107.842	H10	C3	H11	107.907

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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