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	hartrees
Energy at 0K	-2690.011300
Energy at 298.15K	-2690.021597
HF Energy	-2690.011300
Nuclear repulsion energy	229.878175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3023	49.99
2	A'	3043	3019	5.21
3	A'	2984	2961	13.34
4	A'	2967	2945	30.81
5	A'	1518	1506	6.61
6	A'	1503	1492	1.99
7	A'	1485	1473	1.32
8	A'	1421	1410	2.61
9	A'	1348	1337	1.90
10	A'	1230	1220	47.43
11	A'	1103	1094	2.06
12	A'	1000	993	4.79
13	A'	889	882	11.65
14	A'	602	597	30.16
15	A'	292	290	3.43
16	A'	203	202	2.38
17	A"	3118	3095	19.29
18	A"	3043	3020	51.60
19	A"	3015	2992	0.13
20	A"	1506	1495	8.02
21	A"	1306	1296	0.01
22	A"	1232	1223	0.09
23	A"	1029	1021	2.16
24	A"	849	842	0.04
25	A"	752	747	6.04
26	A"	229	227	0.06
27	A"	114	113	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.902	0.000
C2	1.519	0.715	0.000
C3	2.259	2.082	0.000
Br4	-0.940	-0.930	0.000
H5	-0.378	1.400	0.902
H6	-0.378	1.400	-0.902
H7	1.814	0.127	0.886
H8	1.814	0.127	-0.886
H9	3.351	1.927	0.000
H10	2.002	2.678	-0.893
H11	2.002	2.678	0.893

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5308	2.5479	2.0591	1.0976	1.0976	2.1630	2.1630	3.5040	2.8213	2.8213
C2	1.5308		1.5535	2.9586	2.2094	2.2094	1.1040	1.1040	2.1961	2.2100	2.2100
C3	2.5479	1.5535		4.3929	2.8685	2.8685	2.1919	2.1919	1.1031	1.1042	1.1042
Br4	2.0591	2.9586	4.3929		2.5610	2.5610	3.0800	3.0800	5.1547	4.7403	4.7403
H5	1.0976	2.2094	2.8685	2.5610		1.8047	2.5350	3.1024	3.8721	3.2435	2.7013
H6	1.0976	2.2094	2.8685	2.5610	1.8047		3.1024	2.5350	3.8721	2.7013	3.2435
H7	2.1630	1.1040	2.1919	3.0800	2.5350	3.1024		1.7725	2.5274	3.1163	2.5585
H8	2.1630	1.1040	2.1919	3.0800	3.1024	2.5350	1.7725		2.5274	2.5585	3.1163
H9	3.5040	2.1961	1.1031	5.1547	3.8721	3.8721	2.5274	2.5274		1.7835	1.7835
H10	2.8213	2.2100	1.1042	4.7403	3.2435	2.7013	3.1163	2.5585	1.7835		1.7860
H11	2.8213	2.2100	1.1042	4.7403	2.7013	3.2435	2.5585	3.1163	1.7835	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.399	C1	C2	H7	109.288
C1	C2	H8	109.288	C2	C1	Br4	110.136
C2	C1	H5	113.383	C2	C1	H6	113.383
C2	C3	H9	110.367	C2	C3	H10	111.392
C2	C3	H11	111.392	C3	C2	H7	109.981
C3	C2	H8	109.981	Br4	C1	H5	104.272
Br4	C1	H6	104.272	H5	C1	H6	110.602
H7	C2	H8	106.789	H9	C3	H10	107.798
H9	C3	H11	107.798	H10	C3	H11	107.940

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

using model chemistry: BLYP/6-31G

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	-0.415
2	C	-0.178
3	C	-0.372
4	Br	-0.048
5	H	0.178
6	H	0.178
7	H	0.137
8	H	0.137
9	H	0.133
10	H	0.126
11	H	0.126

	x	y	z	Total
	1.426	2.057	0.000	2.503
CHELPG
AIM
ESP

	x	y	z
x	7.226	2.264	0.000
y	2.264	8.149	0.000
z	0.000	0.000	5.058

<r²>	216.464
(<r²>)^1/2	14.713

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

using model chemistry: BLYP/6-31G

States and conformations

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