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	hartrees
Energy at 0K	-2677.446822
Energy at 298.15K	-2677.457302
HF Energy	-2677.090691
Nuclear repulsion energy	231.845362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3022	31.67
2	A'	3104	3018	10.77
3	A'	3061	2976	7.31
4	A'	3036	2952	17.78
5	A'	1585	1541	6.96
6	A'	1574	1530	2.08
7	A'	1550	1507	3.40
8	A'	1482	1441	6.48
9	A'	1414	1375	3.89
10	A'	1314	1277	32.51
11	A'	1137	1106	4.28
12	A'	1019	991	2.83
13	A'	907	882	6.25
14	A'	672	653	11.96
15	A'	311	302	0.89
16	A'	215	209	1.12
17	A"	3168	3080	14.64
18	A"	3110	3024	31.10
19	A"	3088	3002	1.34
20	A"	1582	1538	8.01
21	A"	1379	1341	0.00
22	A"	1301	1265	0.13
23	A"	1103	1072	2.05
24	A"	885	860	0.01
25	A"	763	742	5.57
26	A"	247	240	0.04
27	A"	117	114	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.861	0.000
C2	1.529	0.701	0.000
C3	2.215	2.096	0.000
Br4	-0.931	-0.923	0.000
H5	-0.347	1.385	0.895
H6	-0.347	1.385	-0.895
H7	1.835	0.130	0.887
H8	1.835	0.130	-0.887
H9	3.309	1.988	0.000
H10	1.924	2.669	-0.892
H11	1.924	2.669	0.892

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5369	2.5362	2.0129	1.0933	1.0933	2.1655	2.1655	3.4952	2.7864	2.7864
C2	1.5369		1.5546	2.9478	2.1875	2.1875	1.0986	1.0986	2.1964	2.1962	2.1962
C3	2.5362	1.5546		4.3608	2.8055	2.8055	2.1898	2.1898	1.0987	1.0994	1.0994
Br4	2.0129	2.9478	4.3608		2.5437	2.5437	3.0903	3.0903	5.1430	4.6745	4.6745
H5	1.0933	2.1875	2.8055	2.5437		1.7898	2.5171	3.0839	3.8114	3.1616	2.6084
H6	1.0933	2.1875	2.8055	2.5437	1.7898		3.0839	2.5171	3.8114	2.6084	3.1616
H7	2.1655	1.0986	2.1898	3.0903	2.5171	3.0839		1.7738	2.5315	3.1011	2.5405
H8	2.1655	1.0986	2.1898	3.0903	3.0839	2.5171	1.7738		2.5315	2.5405	3.1011
H9	3.4952	2.1964	1.0987	5.1430	3.8114	3.8114	2.5315	2.5315		1.7825	1.7825
H10	2.7864	2.1962	1.0994	4.6745	3.1616	2.6084	3.1011	2.5405	1.7825		1.7832
H11	2.7864	2.1962	1.0994	4.6745	2.6084	3.1616	2.5405	3.1011	1.7825	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.243	C1	C2	H7	109.379
C1	C2	H8	109.379	C2	C1	Br4	111.580
C2	C1	H5	111.426	C2	C1	H6	111.426
C2	C3	H9	110.572	C2	C3	H10	110.521
C2	C3	H11	110.521	C3	C2	H7	110.061
C3	C2	H8	110.061	Br4	C1	H5	106.139
Br4	C1	H6	106.139	H5	C1	H6	109.870
H7	C2	H8	107.673	H9	C3	H10	108.381
H9	C3	H11	108.381	H10	C3	H11	108.390

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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