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	hartrees
Energy at 0K	-2691.043656
Energy at 298.15K	-2691.054177
HF Energy	-2690.190400
Nuclear repulsion energy	238.711627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3012	19.29
2	A'	3137	2978	16.57
3	A'	3110	2953	7.06
4	A'	3092	2935	18.21
5	A'	1531	1454	6.60
6	A'	1514	1438	1.01
7	A'	1499	1423	2.09
8	A'	1424	1352	2.77
9	A'	1379	1309	4.93
10	A'	1269	1205	33.15
11	A'	1140	1083	1.01
12	A'	1075	1021	1.01
13	A'	929	882	8.51
14	A'	701	666	15.67
15	A'	320	304	0.79
16	A'	214	204	1.06
17	A"	3189	3027	10.35
18	A"	3164	3004	21.38
19	A"	3138	2980	0.26
20	A"	1527	1450	8.39
21	A"	1341	1274	0.03
22	A"	1260	1196	0.46
23	A"	1078	1024	2.02
24	A"	866	822	0.00
25	A"	756	718	3.45
26	A"	252	240	0.02
27	A"	122	116	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.823	0.000
C2	1.496	0.644	0.000
C3	2.196	1.992	0.000
Br4	-0.919	-0.874	0.000
H5	-0.339	1.351	0.882
H6	-0.339	1.351	-0.882
H7	1.786	0.067	0.873
H8	1.786	0.067	-0.873
H9	3.273	1.870	0.000
H10	1.925	2.571	-0.878
H11	1.925	2.571	0.878

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5065	2.4873	1.9300	1.0825	1.0825	2.1267	2.1267	3.4367	2.7441	2.7441
C2	1.5065		1.5186	2.8525	2.1550	2.1550	1.0858	1.0858	2.1592	2.1604	2.1604
C3	2.4873	1.5186		4.2326	2.7588	2.7588	2.1527	2.1527	1.0846	1.0861	1.0861
Br4	1.9300	2.8525	4.2326		2.4632	2.4632	2.9941	2.9941	5.0106	4.5525	4.5525
H5	1.0825	2.1550	2.7588	2.4632		1.7642	2.4826	3.0402	3.7542	3.1158	2.5710
H6	1.0825	2.1550	2.7588	2.4632	1.7642		3.0402	2.4826	3.7542	2.5710	3.1158
H7	2.1267	1.0858	2.1527	2.9941	2.4826	3.0402		1.7456	2.4948	3.0583	2.5075
H8	2.1267	1.0858	2.1527	2.9941	3.0402	2.4826	1.7456		2.4948	2.5075	3.0583
H9	3.4367	2.1592	1.0846	5.0106	3.7542	3.7542	2.4948	2.4948		1.7554	1.7554
H10	2.7441	2.1604	1.0861	4.5525	3.1158	2.5710	3.0583	2.5075	1.7554		1.7561
H11	2.7441	2.1604	1.0861	4.5525	2.5710	3.1158	2.5075	3.0583	1.7554	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.616	C1	C2	H7	109.174
C1	C2	H8	109.174	C2	C1	Br4	111.615
C2	C1	H5	111.631	C2	C1	H6	111.631
C2	C3	H9	110.981	C2	C3	H10	110.987
C2	C3	H11	110.987	C3	C2	H7	110.395
C3	C2	H8	110.395	Br4	C1	H5	106.266
Br4	C1	H6	106.266	H5	C1	H6	109.148
H7	C2	H8	107.004	H9	C3	H10	107.929
H9	C3	H11	107.929	H10	C3	H11	107.890

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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