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	hartrees
Energy at 0K	-2679.656890
Energy at 298.15K	-2679.667389
HF Energy	-2679.656890
Nuclear repulsion energy	248.988605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3041	25.08
2	A'	3139	3017	10.78
3	A'	3123	3001	6.09
4	A'	3055	2936	21.88
5	A'	1563	1502	11.40
6	A'	1550	1490	11.61
7	A'	1467	1410	9.40
8	A'	1290	1239	44.17
9	A'	1212	1165	37.23
10	A'	1089	1047	12.86
11	A'	903	868	7.89
12	A'	561	540	14.52
13	A'	409	394	1.16
14	A'	300	289	2.28
15	A'	263	253	0.56
16	A"	3152	3030	9.75
17	A"	3125	3003	4.58
18	A"	3049	2931	8.18
19	A"	1541	1481	2.12
20	A"	1536	1476	4.19
21	A"	1451	1395	19.43
22	A"	1381	1328	1.61
23	A"	1155	1110	4.34
24	A"	986	948	3.40
25	A"	976	938	0.60
26	A"	286	275	0.70
27	A"	245	235	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	-0.916	0.000
Br2	-0.067	1.020	0.000
H3	1.554	-0.888	0.000
C4	-0.067	-1.571	1.269
C5	-0.067	-1.571	-1.269
H6	-1.161	-1.535	1.288
H7	0.251	-2.623	1.292
H8	0.316	-1.070	2.163
H9	-1.161	-1.535	-1.288
H10	0.251	-2.623	-1.292
H11	0.316	-1.070	-2.163

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0067	1.0924	1.5231	1.5231	2.1629	2.1511	2.1738	2.1629	2.1511	2.1738
Br2	2.0067		2.5033	2.8853	2.8853	3.0639	3.8781	3.0324	3.0639	3.8781	3.0324
H3	1.0924	2.5033		2.1690	2.1690	3.0742	2.5253	2.4991	3.0742	2.5253	2.4991
C4	1.5231	2.8853	2.1690		2.5383	1.0951	1.0988	1.0942	2.7820	2.7868	3.4899
C5	1.5231	2.8853	2.1690	2.5383		2.7820	2.7868	3.4899	1.0951	1.0988	1.0942
H6	2.1629	3.0639	3.0742	1.0951	2.7820		1.7823	1.7789	2.5766	3.1360	3.7832
H7	2.1511	3.8781	2.5253	1.0988	2.7868	1.7823		1.7817	3.1360	2.5839	3.7887
H8	2.1738	3.0324	2.4991	1.0942	3.4899	1.7789	1.7817		3.7832	3.7887	4.3267
H9	2.1629	3.0639	3.0742	2.7820	1.0951	2.5766	3.1360	3.7832		1.7823	1.7789
H10	2.1511	3.8781	2.5253	2.7868	1.0988	3.1360	2.5839	3.7887	1.7823		1.7817
H11	2.1738	3.0324	2.4991	3.4899	1.0942	3.7832	3.7887	4.3267	1.7789	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.329	C1	C4	H7	109.190
C1	C4	H8	111.255	C1	C5	H9	110.329
C1	C5	H10	109.190	C1	C5	H11	111.255
Br2	C1	H3	103.805	Br2	C1	C4	108.882
Br2	C1	C5	108.882	H3	C1	C4	110.982
H3	C1	C5	110.982	C4	C1	C5	112.874
H6	C4	H7	108.657	H6	C4	H8	108.686
H7	C4	H8	108.668	H9	C5	H10	108.657
H9	C5	H11	108.686	H10	C5	H11	108.668

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

using model chemistry: B3PW91/3-21G

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	-0.497
2	Br	0.025
3	H	0.275
4	C	-0.585
5	C	-0.585
6	H	0.231
7	H	0.219
8	H	0.233
9	H	0.231
10	H	0.219
11	H	0.233

	x	y	z	Total
	0.442	-2.168	0.000	2.212
CHELPG
AIM
ESP

	x	y	z
x	4.825	-0.561	0.000
y	-0.561	8.443	0.000
z	0.000	0.000	5.445

<r²>	158.426
(<r²>)^1/2	12.587

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

using model chemistry: B3PW91/3-21G

States and conformations

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