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	hartrees
Energy at 0K	-2677.759363
Energy at 298.15K	-2677.769833
HF Energy	-2677.303854
Nuclear repulsion energy	233.726561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2973	28.36
2	A'	3082	2962	11.98
3	A'	3050	2932	5.50
4	A'	3023	2906	18.08
5	A'	1581	1520	6.25
6	A'	1569	1508	2.12
7	A'	1553	1493	2.66
8	A'	1476	1419	5.60
9	A'	1403	1349	3.66
10	A'	1301	1250	32.99
11	A'	1130	1086	4.83
12	A'	1006	967	1.65
13	A'	893	858	5.87
14	A'	681	655	15.95
15	A'	318	306	1.35
16	A'	216	208	1.37
17	A"	3144	3022	12.81
18	A"	3098	2977	26.08
19	A"	3075	2956	3.51
20	A"	1578	1517	8.05
21	A"	1369	1316	0.02
22	A"	1291	1241	0.19
23	A"	1102	1060	2.21
24	A"	892	858	0.01
25	A"	765	735	4.92
26	A"	242	232	0.04
27	A"	117	113	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.856	0.000
C2	1.528	0.638	0.000
C3	2.277	2.003	0.000
Br4	-0.948	-0.882	0.000
H5	-0.332	1.389	0.897
H6	-0.332	1.389	-0.897
H7	1.806	0.053	0.888
H8	1.806	0.053	-0.888
H9	3.364	1.842	0.000
H10	2.013	2.589	-0.893
H11	2.013	2.589	0.893

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5434	2.5493	1.9804	1.0950	1.0950	2.1666	2.1666	3.5058	2.8018	2.8018
C2	1.5434		1.5568	2.9052	2.1973	2.1973	1.0989	1.0989	2.1961	2.1995	2.1995
C3	2.5493	1.5568		4.3270	2.8266	2.8266	2.1938	2.1938	1.0992	1.1001	1.1001
Br4	1.9804	2.9052	4.3270		2.5185	2.5185	3.0403	3.0403	5.1007	4.6489	4.6489
H5	1.0950	2.1973	2.8266	2.5185		1.7950	2.5208	3.0889	3.8307	3.1849	2.6342
H6	1.0950	2.1973	2.8266	2.5185	1.7950		3.0889	2.5208	3.8307	2.6342	3.1849
H7	2.1666	1.0989	2.1938	3.0403	2.5208	3.0889		1.7753	2.5337	3.1056	2.5446
H8	2.1666	1.0989	2.1938	3.0403	3.0889	2.5208	1.7753		2.5337	2.5446	3.1056
H9	3.5058	2.1961	1.0992	5.1007	3.8307	3.8307	2.5337	2.5337		1.7835	1.7835
H10	2.8018	2.1995	1.1001	4.6489	3.1849	2.6342	3.1056	2.5446	1.7835		1.7854
H11	2.8018	2.1995	1.1001	4.6489	2.6342	3.1849	2.5446	3.1056	1.7835	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.629	C1	C2	H7	109.004
C1	C2	H8	109.004	C2	C1	Br4	110.453
C2	C1	H5	111.651	C2	C1	H6	111.651
C2	C3	H9	110.363	C2	C3	H10	110.579
C2	C3	H11	110.579	C3	C2	H7	110.197
C3	C2	H8	110.197	Br4	C1	H5	106.363
Br4	C1	H6	106.363	H5	C1	H6	110.096
H7	C2	H8	107.745	H9	C3	H10	108.382
H9	C3	H11	108.382	H10	C3	H11	108.483

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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