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	hartrees
Energy at 0K	-2692.759519
Energy at 298.15K	-2692.769935
HF Energy	-2692.759519
Nuclear repulsion energy	236.040405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2998	27.12
2	A'	3119	2979	16.25
3	A'	3072	2933	11.40
4	A'	3050	2913	24.34
5	A'	1513	1445	8.51
6	A'	1500	1432	1.37
7	A'	1496	1429	3.22
8	A'	1429	1364	2.99
9	A'	1380	1318	7.74
10	A'	1268	1211	41.92
11	A'	1129	1078	2.09
12	A'	1051	1004	1.35
13	A'	921	879	8.67
14	A'	675	645	24.25
15	A'	316	302	1.75
16	A'	218	208	1.45
17	A"	3185	3042	8.94
18	A"	3128	2987	36.89
19	A"	3106	2966	0.46
20	A"	1504	1436	10.12
21	A"	1331	1271	0.02
22	A"	1248	1191	0.32
23	A"	1071	1023	2.30
24	A"	871	832	0.00
25	A"	756	722	3.56
26	A"	221	211	0.02
27	A"	102	97	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.836	0.000
C2	1.507	0.674	0.000
C3	2.203	2.033	0.000
Br4	-0.923	-0.895	0.000
H5	-0.353	1.355	0.888
H6	-0.353	1.355	-0.888
H7	1.808	0.099	0.878
H8	1.808	0.099	-0.878
H9	3.287	1.909	0.000
H10	1.933	2.616	-0.884
H11	1.933	2.616	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5159	2.5071	1.9619	1.0874	1.0874	2.1407	2.1407	3.4571	2.7722	2.7722
C2	1.5159		1.5274	2.8926	2.1711	2.1711	1.0916	1.0916	2.1661	2.1760	2.1760
C3	2.5071	1.5274		4.2834	2.7896	2.7896	2.1608	2.1608	1.0908	1.0923	1.0923
Br4	1.9619	2.8926	4.2834		2.4851	2.4851	3.0361	3.0361	5.0580	4.6115	4.6115
H5	1.0874	2.1711	2.7896	2.4851		1.7759	2.4995	3.0605	3.7872	3.1552	2.6109
H6	1.0874	2.1711	2.7896	2.4851	1.7759		3.0605	2.4995	3.7872	2.6109	3.1552
H7	2.1407	1.0916	2.1608	3.0361	2.4995	3.0605		1.7561	2.4966	3.0748	2.5202
H8	2.1407	1.0916	2.1608	3.0361	3.0605	2.4995	1.7561		2.4966	2.5202	3.0748
H9	3.4571	2.1661	1.0908	5.0580	3.7872	3.7872	2.4966	2.4966		1.7644	1.7644
H10	2.7722	2.1760	1.0923	4.6115	3.1552	2.6109	3.0748	2.5202	1.7644		1.7672
H11	2.7722	2.1760	1.0923	4.6115	2.6109	3.1552	2.5202	3.0748	1.7644	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.942	C1	C2	H7	109.286
C1	C2	H8	109.286	C2	C1	Br4	111.920
C2	C1	H5	111.970	C2	C1	H6	111.970
C2	C3	H9	110.537	C2	C3	H10	111.243
C2	C3	H11	111.243	C3	C2	H7	110.072
C3	C2	H8	110.072	Br4	C1	H5	105.553
Br4	C1	H6	105.553	H5	C1	H6	109.489
H7	C2	H8	107.097	H9	C3	H10	107.843
H9	C3	H11	107.843	H10	C3	H11	107.989

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

using model chemistry: wB97X-D/TZVP

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	-0.187
2	C	-0.211
3	C	-0.377
4	Br	-0.154
5	H	0.147
6	H	0.147
7	H	0.131
8	H	0.131
9	H	0.139
10	H	0.117
11	H	0.117

	x	y	z	Total
	1.353	1.876	0.000	2.313
CHELPG
AIM
ESP

	x	y	z
x	8.453	1.955	0.000
y	1.955	9.012	0.000
z	0.000	0.000	6.429

<r²>	207.160
(<r²>)^1/2	14.393

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

using model chemistry: wB97X-D/TZVP

States and conformations

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