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	hartrees
Energy at 0K	-2688.474161
Energy at 298.15K	-2688.484647
HF Energy	-2687.768750
Nuclear repulsion energy	237.584939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3000	21.42
2	A'	3130	2966	14.25
3	A'	3100	2936	7.55
4	A'	3082	2920	17.88
5	A'	1540	1459	4.24
6	A'	1524	1444	0.59
7	A'	1514	1435	1.77
8	A'	1444	1368	1.45
9	A'	1395	1322	3.25
10	A'	1280	1213	33.12
11	A'	1136	1076	1.30
12	A'	1069	1012	0.68
13	A'	924	875	6.61
14	A'	698	661	16.10
15	A'	320	304	0.88
16	A'	219	208	1.03
17	A"	3193	3025	10.37
18	A"	3161	2995	25.53
19	A"	3138	2973	0.15
20	A"	1531	1450	6.62
21	A"	1342	1271	0.06
22	A"	1265	1199	0.25
23	A"	1083	1026	1.55
24	A"	869	823	0.01
25	A"	752	712	3.13
26	A"	242	229	0.02
27	A"	116	110	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.824	0.000
C2	1.509	0.624	0.000
C3	2.240	1.970	0.000
Br4	-0.934	-0.865	0.000
H5	-0.332	1.366	0.885
H6	-0.332	1.366	-0.885
H7	1.793	0.038	0.878
H8	1.793	0.038	-0.878
H9	3.323	1.823	0.000
H10	1.982	2.560	-0.884
H11	1.982	2.560	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5224	2.5163	1.9301	1.0900	1.0900	2.1459	2.1459	3.4696	2.7788	2.7788
C2	1.5224		1.5314	2.8615	2.1735	2.1735	1.0935	1.0935	2.1741	2.1795	2.1795
C3	2.5163	1.5314		4.2561	2.7865	2.7865	2.1689	2.1689	1.0921	1.0935	1.0935
Br4	1.9301	2.8615	4.2561		2.4747	2.4747	3.0043	3.0043	5.0347	4.5839	4.5839
H5	1.0900	2.1735	2.7865	2.4747		1.7706	2.5063	3.0645	3.7879	3.1478	2.6035
H6	1.0900	2.1735	2.7865	2.4747	1.7706		3.0645	2.5063	3.7879	2.6035	3.1478
H7	2.1459	1.0935	2.1689	3.0043	2.5063	3.0645		1.7562	2.5097	3.0822	2.5288
H8	2.1459	1.0935	2.1689	3.0043	3.0645	2.5063	1.7562		2.5097	2.5288	3.0822
H9	3.4696	2.1741	1.0921	5.0347	3.7879	3.7879	2.5097	2.5097		1.7664	1.7664
H10	2.7788	2.1795	1.0935	4.5839	3.1478	2.6035	3.0822	2.5288	1.7664		1.7680
H11	2.7788	2.1795	1.0935	4.5839	2.6035	3.1478	2.5288	3.0822	1.7664	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.977	C1	C2	H7	109.142
C1	C2	H8	109.142	C2	C1	Br4	111.415
C2	C1	H5	111.543	C2	C1	H6	111.543
C2	C3	H9	110.815	C2	C3	H10	111.162
C2	C3	H11	111.162	C3	C2	H7	110.320
C3	C2	H8	110.320	Br4	C1	H5	106.730
Br4	C1	H6	106.730	H5	C1	H6	108.633
H7	C2	H8	106.838	H9	C3	H10	107.840
H9	C3	H11	107.840	H10	C3	H11	107.873

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

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

States and conformations

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