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	hartrees
Energy at 0K	-2690.251958
Energy at 298.15K	-2690.262414
HF Energy	-2690.251958
Nuclear repulsion energy	251.421406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3014	16.81
2	A'	3163	2996	24.93
3	A'	3146	2980	2.19
4	A'	3081	2918	20.18
5	A'	1532	1451	7.33
6	A'	1522	1442	8.39
7	A'	1446	1370	5.49
8	A'	1274	1207	47.76
9	A'	1198	1135	24.84
10	A'	1072	1015	8.70
11	A'	917	868	6.01
12	A'	561	532	19.03
13	A'	408	387	1.80
14	A'	303	287	2.40
15	A'	263	249	0.41
16	A"	3178	3010	7.98
17	A"	3154	2987	0.71
18	A"	3078	2915	8.98
19	A"	1511	1431	0.57
20	A"	1510	1430	2.36
21	A"	1436	1359	11.79
22	A"	1373	1300	0.54
23	A"	1172	1110	0.60
24	A"	968	917	0.00
25	A"	949	899	1.43
26	A"	299	283	0.64
27	A"	232	220	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	-0.900	0.000
Br2	-0.066	1.005	0.000
H3	1.549	-0.864	0.000
C4	-0.066	-1.549	1.267
C5	-0.066	-1.549	-1.267
H6	-1.159	-1.513	1.289
H7	0.248	-2.599	1.295
H8	0.315	-1.047	2.159
H9	-1.159	-1.513	-1.289
H10	0.248	-2.599	-1.295
H11	0.315	-1.047	-2.159

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9754	1.0909	1.5173	1.5173	2.1575	2.1465	2.1684	2.1575	2.1465	2.1684
Br2	1.9754		2.4700	2.8507	2.8507	3.0327	3.8419	3.0022	3.0327	3.8419	3.0022
H3	1.0909	2.4700		2.1638	2.1638	3.0685	2.5252	2.4929	3.0685	2.5252	2.4929
C4	1.5173	2.8507	2.1638		2.5343	1.0938	1.0962	1.0919	2.7804	2.7864	3.4833
C5	1.5173	2.8507	2.1638	2.5343		2.7804	2.7864	3.4833	1.0938	1.0962	1.0919
H6	2.1575	3.0327	3.0685	1.0938	2.7804		1.7771	1.7739	2.5784	3.1360	3.7787
H7	2.1465	3.8419	2.5252	1.0962	2.7864	1.7771		1.7776	3.1360	2.5894	3.7867
H8	2.1684	3.0022	2.4929	1.0919	3.4833	1.7739	1.7776		3.7787	3.7867	4.3172
H9	2.1575	3.0327	3.0685	2.7804	1.0938	2.5784	3.1360	3.7787		1.7771	1.7739
H10	2.1465	3.8419	2.5252	2.7864	1.0962	3.1360	2.5894	3.7867	1.7771		1.7776
H11	2.1684	3.0022	2.4929	3.4833	1.0919	3.7787	3.7867	4.3172	1.7739	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.386	C1	C4	H7	109.371
C1	C4	H8	111.370	C1	C5	H9	110.386
C1	C5	H10	109.371	C1	C5	H11	111.370
Br2	C1	H3	103.533	Br2	C1	C4	108.705
Br2	C1	C5	108.705	H3	C1	C4	111.064
H3	C1	C5	111.064	C4	C1	C5	113.263
H6	C4	H7	108.477	H6	C4	H8	108.511
H7	C4	H8	108.661	H9	C5	H10	108.477
H9	C5	H11	108.511	H10	C5	H11	108.661

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

using model chemistry: M06-2X/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	-0.172
2	Br	-0.161
3	H	0.204
4	C	-0.466
5	C	-0.466
6	H	0.179
7	H	0.166
8	H	0.186
9	H	0.179
10	H	0.166
11	H	0.186

	x	y	z	Total
	0.477	-2.249	0.000	2.299
CHELPG
AIM
ESP

	x	y	z
x	5.996	-0.368	0.000
y	-0.368	8.917	0.000
z	0.000	0.000	6.626

<r²>	155.820
(<r²>)^1/2	12.483

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

using model chemistry: M06-2X/6-31G*

States and conformations

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