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	hartrees
Energy at 0K	-2663.126199
Energy at 298.15K	-2663.136476
HF Energy	-2663.126199
Nuclear repulsion energy	233.889578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3107	1.38
2	A'	3348	2988	3.20
3	A'	3329	2970	1.70
4	A'	3313	2956	2.13
5	A'	1695	1513	2.87
6	A'	1671	1491	0.40
7	A'	1651	1473	1.46
8	A'	1577	1407	0.19
9	A'	1500	1339	1.74
10	A'	1380	1231	30.24
11	A'	1194	1065	1.07
12	A'	1122	1001	0.45
13	A'	977	872	7.27
14	A'	766	684	9.50
15	A'	331	295	0.52
16	A'	220	197	0.92
17	A"	3483	3108	3.24
18	A"	3456	3084	2.10
19	A"	3439	3069	0.47
20	A"	1687	1505	4.29
21	A"	1420	1267	0.00
22	A"	1354	1209	0.20
23	A"	1161	1036	0.05
24	A"	929	829	0.93
25	A"	791	706	5.55
26	A"	230	205	0.02
27	A"	110	98	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.820	0.000
C2	1.549	0.631	0.000
C3	2.289	2.001	0.000
Br4	-0.958	-0.874	0.000
H5	-0.310	1.391	0.893
H6	-0.310	1.391	-0.893
H7	1.845	0.049	0.890
H8	1.845	0.049	-0.890
H9	3.378	1.844	0.000
H10	2.023	2.587	-0.893
H11	2.023	2.587	0.893

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5602	2.5755	1.9458	1.1048	1.1048	2.1886	2.1886	3.5301	2.8312	2.8312
C2	1.5602		1.5571	2.9235	2.1982	2.1982	1.1038	1.1038	2.1952	2.2025	2.2025
C3	2.5755	1.5571		4.3364	2.8152	2.8152	2.1904	2.1904	1.1007	1.1008	1.1008
Br4	1.9458	2.9235	4.3364		2.5194	2.5194	3.0822	3.0822	5.1174	4.6547	4.6547
H5	1.1048	2.1982	2.8152	2.5194		1.7868	2.5387	3.1026	3.8222	3.1729	2.6225
H6	1.1048	2.1982	2.8152	2.5194	1.7868		3.1026	2.5387	3.8222	2.6225	3.1729
H7	2.1886	1.1038	2.1904	3.0822	2.5387	3.1026		1.7803	2.5227	3.1070	2.5446
H8	2.1886	1.1038	2.1904	3.0822	3.1026	2.5387	1.7803		2.5227	2.5446	3.1070
H9	3.5301	2.1952	1.1007	5.1174	3.8222	3.8222	2.5227	2.5227		1.7850	1.7850
H10	2.8312	2.2025	1.1008	4.6547	3.1729	2.6225	3.1070	2.5446	1.7850		1.7854
H11	2.8312	2.2025	1.1008	4.6547	2.6225	3.1729	2.5446	3.1070	1.7850	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.421	C1	C2	H7	109.283
C1	C2	H8	109.283	C2	C1	Br4	112.526
C2	C1	H5	109.963	C2	C1	H6	109.963
C2	C3	H9	110.186	C2	C3	H10	110.753
C2	C3	H11	110.753	C3	C2	H7	109.634
C3	C2	H8	109.634	Br4	C1	H5	108.164
Br4	C1	H6	108.164	H5	C1	H6	107.929
H7	C2	H8	107.500	H9	C3	H10	108.348
H9	C3	H11	108.348	H10	C3	H11	108.373

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

using model chemistry: B3LYP/STO-3G

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	-0.179
2	C	-0.127
3	C	-0.219
4	Br	-0.033
5	H	0.088
6	H	0.088
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.074
11	H	0.074

	x	y	z	Total
	0.927	1.325	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	3.472	1.223	0.000
y	1.223	4.080	0.000
z	0.000	0.000	2.421

<r²>	209.333
(<r²>)^1/2	14.468

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

using model chemistry: B3LYP/STO-3G

States and conformations

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