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	hartrees
Energy at 0K	-2677.696784
Energy at 298.15K	-2677.707344
HF Energy	-2677.305005
Nuclear repulsion energy	235.042148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2965	27.89
2	A'	3178	2957	11.32
3	A'	3144	2925	5.27
4	A'	3115	2899	18.00
5	A'	1620	1507	7.55
6	A'	1608	1496	2.45
7	A'	1592	1482	3.23
8	A'	1518	1412	7.06
9	A'	1446	1345	4.80
10	A'	1342	1249	34.55
11	A'	1164	1083	5.62
12	A'	1039	967	1.68
13	A'	921	857	6.27
14	A'	705	656	19.52
15	A'	328	305	1.60
16	A'	223	208	1.42
17	A"	3241	3016	10.70
18	A"	3192	2970	25.25
19	A"	3169	2948	4.04
20	A"	1617	1504	9.16
21	A"	1406	1309	0.02
22	A"	1327	1235	0.18
23	A"	1135	1056	2.34
24	A"	916	852	0.01
25	A"	784	730	5.52
26	A"	246	229	0.04
27	A"	120	112	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.849	0.000
C2	1.521	0.636	0.000
C3	2.262	1.995	0.000
Br4	-0.942	-0.878	0.000
H5	-0.330	1.378	0.891
H6	-0.330	1.378	-0.891
H7	1.799	0.056	0.882
H8	1.799	0.056	-0.882
H9	3.343	1.839	0.000
H10	2.000	2.578	-0.887
H11	2.000	2.578	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5356	2.5362	1.9679	1.0876	1.0876	2.1549	2.1549	3.4866	2.7881	2.7881
C2	1.5356		1.5484	2.8915	2.1841	2.1841	1.0916	1.0916	2.1834	2.1875	2.1875
C3	2.5362	1.5484		4.3045	2.8100	2.8100	2.1805	2.1805	1.0920	1.0929	1.0929
Br4	1.9679	2.8915	4.3045		2.5024	2.5024	3.0273	3.0273	5.0743	4.6246	4.6246
H5	1.0876	2.1841	2.8100	2.5024		1.7818	2.5067	3.0700	3.8078	3.1665	2.6205
H6	1.0876	2.1841	2.8100	2.5024	1.7818		3.0700	2.5067	3.8078	2.6205	3.1665
H7	2.1549	1.0916	2.1805	3.0273	2.5067	3.0700		1.7632	2.5181	3.0868	2.5300
H8	2.1549	1.0916	2.1805	3.0273	3.0700	2.5067	1.7632		2.5181	2.5300	3.0868
H9	3.4866	2.1834	1.0920	5.0743	3.8078	3.8078	2.5181	2.5181		1.7712	1.7712
H10	2.7881	2.1875	1.0929	4.6246	3.1665	2.6205	3.0868	2.5300	1.7712		1.7735
H11	2.7881	2.1875	1.0929	4.6246	2.6205	3.1665	2.5300	3.0868	1.7712	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.651	C1	C2	H7	109.040
C1	C2	H8	109.040	C2	C1	Br4	110.636
C2	C1	H5	111.601	C2	C1	H6	111.601
C2	C3	H9	110.375	C2	C3	H10	110.646
C2	C3	H11	110.646	C3	C2	H7	110.164
C3	C2	H8	110.164	Br4	C1	H5	106.372
Br4	C1	H6	106.372	H5	C1	H6	110.000
H7	C2	H8	107.719	H9	C3	H10	108.318
H9	C3	H11	108.318	H10	C3	H11	108.460

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

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

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