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	hartrees
Energy at 0K	-2690.697323
Energy at 298.15K	-2690.707784
HF Energy	-2690.077461
Nuclear repulsion energy	234.864111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3017	27.66
2	A'	3110	2983	19.17
3	A'	3077	2952	10.91
4	A'	3055	2931	26.33
5	A'	1507	1445	3.64
6	A'	1492	1431	0.63
7	A'	1486	1426	1.74
8	A'	1420	1363	0.30
9	A'	1378	1322	4.17
10	A'	1258	1207	43.75
11	A'	1129	1083	0.62
12	A'	1070	1026	0.49
13	A'	919	882	6.15
14	A'	674	647	18.81
15	A'	314	301	1.30
16	A'	216	207	1.09
17	A"	3177	3048	15.57
18	A"	3139	3012	35.78
19	A"	3118	2991	0.11
20	A"	1496	1436	6.53
21	A"	1322	1268	0.01
22	A"	1247	1197	0.41
23	A"	1065	1021	1.95
24	A"	858	823	0.00
25	A"	748	718	2.55
26	A"	245	235	0.04
27	A"	117	113	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.838	0.000
C2	1.517	0.662	0.000
C3	2.232	2.022	0.000
Br4	-0.933	-0.890	0.000
H5	-0.351	1.373	0.897
H6	-0.351	1.373	-0.897
H7	1.814	0.074	0.888
H8	1.814	0.074	-0.888
H9	3.328	1.888	0.000
H10	1.962	2.614	-0.894
H11	1.962	2.614	0.894

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5272	2.5262	1.9636	1.1021	1.1021	2.1592	2.1592	3.4897	2.7939	2.7939
C2	1.5272		1.5361	2.9004	2.1907	2.1907	1.1056	1.1056	2.1869	2.1931	2.1931
C3	2.5262	1.5361		4.3005	2.8095	2.8095	2.1810	2.1810	1.1044	1.1060	1.1060
Br4	1.9636	2.9004	4.3005		2.5032	2.5032	3.0438	3.0438	5.0867	4.6328	4.6328
H5	1.1021	2.1907	2.8095	2.5032		1.7946	2.5245	3.0920	3.8211	3.1778	2.6248
H6	1.1021	2.1907	2.8095	2.5032	1.7946		3.0920	2.5245	3.8211	2.6248	3.1778
H7	2.1592	1.1056	2.1810	3.0438	2.5245	3.0920		1.7759	2.5242	3.1066	2.5447
H8	2.1592	1.1056	2.1810	3.0438	3.0920	2.5245	1.7759		2.5242	2.5447	3.1066
H9	3.4897	2.1869	1.1044	5.0867	3.8211	3.8211	2.5242	2.5242		1.7866	1.7866
H10	2.7939	2.1931	1.1060	4.6328	3.1778	2.6248	3.1066	2.5447	1.7866		1.7883
H11	2.7939	2.1931	1.1060	4.6328	2.6248	3.1778	2.5447	3.1066	1.7866	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.108	C1	C2	H7	109.146
C1	C2	H8	109.146	C2	C1	Br4	111.768
C2	C1	H5	111.834	C2	C1	H6	111.834
C2	C3	H9	110.770	C2	C3	H10	111.161
C2	C3	H11	111.161	C3	C2	H7	110.234
C3	C2	H8	110.234	Br4	C1	H5	106.034
Br4	C1	H6	106.034	H5	C1	H6	109.005
H7	C2	H8	106.868	H9	C3	H10	107.856
H9	C3	H11	107.856	H10	C3	H11	107.892

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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