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	hartrees
Energy at 0K	-2692.110981
Energy at 298.15K	-2692.121296
HF Energy	-2692.110981
Nuclear repulsion energy	248.387421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3066	15.35
2	A'	3053	3036	25.87
3	A'	3025	3007	1.72
4	A'	2970	2953	26.52
5	A'	1427	1419	5.18
6	A'	1410	1402	9.71
7	A'	1346	1338	3.73
8	A'	1192	1185	36.12
9	A'	1127	1120	37.79
10	A'	1010	1004	10.51
11	A'	877	872	8.70
12	A'	520	517	17.94
13	A'	391	388	1.91
14	A'	291	289	2.36
15	A'	257	255	1.34
16	A"	3081	3063	8.99
17	A"	3048	3030	2.01
18	A"	2966	2948	11.00
19	A"	1404	1396	0.33
20	A"	1398	1390	1.27
21	A"	1337	1329	12.99
22	A"	1297	1290	1.21
23	A"	1123	1116	2.29
24	A"	914	909	0.33
25	A"	900	895	1.38
26	A"	276	274	0.80
27	A"	239	238	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.920	-0.445	0.000
Br2	-0.683	0.761	0.000
H3	1.761	0.277	0.000
C4	0.920	-1.273	1.276
C5	0.920	-1.273	-1.276
H6	0.041	-1.948	1.313
H7	1.838	-1.901	1.303
H8	0.910	-0.635	2.179
H9	0.041	-1.948	-1.313
H10	1.838	-1.901	-1.303
H11	0.910	-0.635	-2.179

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0061	1.1076	1.5213	1.5213	2.1807	2.1587	2.1875	2.1807	2.1587	2.1875
Br2	2.0061		2.4912	2.8875	2.8875	3.0964	3.8907	3.0390	3.0964	3.8907	3.0390
H3	1.1076	2.4912		2.1765	2.1765	3.1030	2.5387	2.5107	3.1030	2.5387	2.5107
C4	1.5213	2.8875	2.1765		2.5515	1.1085	1.1117	1.1064	2.8155	2.8083	3.5135
C5	1.5213	2.8875	2.1765	2.5515		2.8155	2.8083	3.5135	1.1085	1.1117	1.1064
H6	2.1807	3.0964	3.1030	1.1085	2.8155		1.7971	1.7972	2.6252	3.1737	3.8303
H7	2.1587	3.8907	2.5387	1.1117	2.8083	1.7971		1.7972	3.1737	2.6066	3.8198
H8	2.1875	3.0390	2.5107	1.1064	3.5135	1.7972	1.7972		3.8303	3.8198	4.3584
H9	2.1807	3.0964	3.1030	2.8155	1.1085	2.6252	3.1737	3.8303		1.7971	1.7972
H10	2.1587	3.8907	2.5387	2.8083	1.1117	3.1737	2.6066	3.8198	1.7971		1.7972
H11	2.1875	3.0390	2.5107	3.5135	1.1064	3.8303	3.8198	4.3584	1.7972	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.064	C1	C4	H7	109.151
C1	C4	H8	111.738	C1	C5	H9	111.064
C1	C5	H10	109.151	C1	C5	H11	111.738
Br2	C1	H3	102.410	Br2	C1	C4	109.114
Br2	C1	C5	109.114	H3	C1	C4	110.783
H3	C1	C5	110.783	C4	C1	C5	113.982
H6	C4	H7	108.073	H6	C4	H8	108.466
H7	C4	H8	108.241	H9	C5	H10	108.073
H9	C5	H11	108.466	H10	C5	H11	108.241

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.233
2	Br	-0.117
3	H	0.069
4	C	0.005
5	C	0.005
6	H	0.047
7	H	0.040
8	H	0.048
9	H	0.047
10	H	0.040
11	H	0.048

	x	y	z	Total
	1.655	-1.399	0.000	2.167
CHELPG
AIM
ESP

	x	y	z
x	7.831	-1.815	0.000
y	-1.815	7.941	0.000
z	0.000	0.000	7.180

<r²>	159.227
(<r²>)^1/2	12.618

All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)