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	hartrees
Energy at 0K	-2692.642746
Energy at 298.15K	-2692.653011
HF Energy	-2692.642746
Nuclear repulsion energy	231.683689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	3007	40.94
2	A'	3013	3001	10.96
3	A'	2968	2956	12.84
4	A'	2954	2942	26.11
5	A'	1476	1470	6.11
6	A'	1461	1455	1.47
7	A'	1448	1442	1.28
8	A'	1376	1371	1.77
9	A'	1318	1313	3.44
10	A'	1213	1208	48.02
11	A'	1076	1072	1.86
12	A'	983	979	2.83
13	A'	872	869	10.52
14	A'	604	601	28.77
15	A'	290	289	2.56
16	A'	204	203	1.77
17	A"	3073	3061	15.47
18	A"	3016	3005	45.20
19	A"	2992	2980	0.00
20	A"	1464	1459	7.96
21	A"	1284	1279	0.01
22	A"	1205	1200	0.41
23	A"	1022	1018	2.56
24	A"	835	831	0.01
25	A"	733	731	4.42
26	A"	226	225	0.06
27	A"	109	108	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.861	0.000
C2	1.522	0.720	0.000
C3	2.214	2.104	0.000
Br4	-0.929	-0.929	0.000
H5	-0.377	1.366	0.895
H6	-0.377	1.366	-0.895
H7	1.836	0.144	0.883
H8	1.836	0.144	-0.883
H9	3.307	1.986	0.000
H10	1.941	2.692	-0.889
H11	1.941	2.692	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5288	2.5391	2.0168	1.0949	1.0949	2.1599	2.1599	3.4930	2.8127	2.8127
C2	1.5288		1.5476	2.9543	2.1968	2.1968	1.1000	1.1000	2.1883	2.2035	2.2035
C3	2.5391	1.5476		4.3680	2.8389	2.8389	2.1828	2.1828	1.0992	1.1003	1.1003
Br4	2.0168	2.9543	4.3680		2.5244	2.5244	3.0949	3.0949	5.1422	4.7053	4.7053
H5	1.0949	2.1968	2.8389	2.5244		1.7910	2.5277	3.0908	3.8414	3.2122	2.6706
H6	1.0949	2.1968	2.8389	2.5244	1.7910		3.0908	2.5277	3.8414	2.6706	3.2122
H7	2.1599	1.1000	2.1828	3.0949	2.5277	3.0908		1.7666	2.5172	3.1054	2.5497
H8	2.1599	1.1000	2.1828	3.0949	3.0908	2.5277	1.7666		2.5172	2.5497	3.1054
H9	3.4930	2.1883	1.0992	5.1422	3.8414	3.8414	2.5172	2.5172		1.7759	1.7759
H10	2.8127	2.2035	1.1003	4.7053	3.2122	2.6706	3.1054	2.5497	1.7759		1.7790
H11	2.8127	2.2035	1.1003	4.7053	2.6706	3.2122	2.5497	3.1054	1.7759	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.248	C1	C2	H7	109.414
C1	C2	H8	109.414	C2	C1	Br4	112.136
C2	C1	H5	112.664	C2	C1	H6	112.664
C2	C3	H9	110.386	C2	C3	H10	111.525
C2	C3	H11	111.525	C3	C2	H7	109.913
C3	C2	H8	109.913	Br4	C1	H5	104.513
Br4	C1	H6	104.513	H5	C1	H6	109.749
H7	C2	H8	106.835	H9	C3	H10	107.680
H9	C3	H11	107.680	H10	C3	H11	107.875

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

using model chemistry: BLYP/6-311G**

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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Number	Element	Mulliken
1	C	-0.286
2	C	-0.203
3	C	-0.294
4	Br	-0.101
5	H	0.155
6	H	0.155
7	H	0.124
8	H	0.124
9	H	0.114
10	H	0.105
11	H	0.105

	x	y	z	Total
	1.350	1.905	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	8.650	2.268	0.000
y	2.268	9.193	0.000
z	0.000	0.000	6.171

<r²>	214.663
(<r²>)^1/2	14.651

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

using model chemistry: BLYP/6-311G**

States and conformations

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