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	hartrees
Energy at 0K	-2692.657752
Energy at 298.15K	-2692.668197
HF Energy	-2692.657752
Nuclear repulsion energy	250.335464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3027	31.26
2	A'	3119	3003	29.31
3	A'	3102	2987	4.16
4	A'	3040	2927	33.77
5	A'	1518	1462	9.88
6	A'	1504	1448	11.12
7	A'	1428	1375	6.90
8	A'	1269	1222	49.01
9	A'	1184	1140	30.83
10	A'	1067	1027	13.93
11	A'	897	864	8.63
12	A'	541	521	20.05
13	A'	403	388	1.96
14	A'	300	289	2.25
15	A'	264	254	0.99
16	A"	3138	3021	13.30
17	A"	3108	2992	3.88
18	A"	3035	2921	12.96
19	A"	1495	1439	0.47
20	A"	1490	1435	3.37
21	A"	1414	1361	15.49
22	A"	1363	1312	0.53
23	A"	1155	1112	1.44
24	A"	957	921	0.30
25	A"	945	909	1.91
26	A"	285	274	0.53
27	A"	245	236	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.912	-0.439	0.000
Br2	-0.677	0.756	0.000
H3	1.745	0.265	0.000
C4	0.912	-1.266	1.269
C5	0.912	-1.266	-1.269
H6	0.042	-1.926	1.310
H7	1.814	-1.889	1.296
H8	0.908	-0.637	2.161
H9	0.042	-1.926	-1.310
H10	1.814	-1.889	-1.296
H11	0.908	-0.637	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9883	1.0910	1.5149	1.5149	2.1643	2.1436	2.1699	2.1643	2.1436	2.1699
Br2	1.9883		2.4715	2.8681	2.8681	3.0706	3.8575	3.0202	3.0706	3.8575	3.0202
H3	1.0910	2.4715		2.1564	2.1564	3.0690	2.5150	2.4870	3.0690	2.5150	2.4870
C4	1.5149	2.8681	2.1564		2.5383	1.0928	1.0963	1.0913	2.8005	2.7891	3.4872
C5	1.5149	2.8681	2.1564	2.5383		2.8005	2.7891	3.4872	1.0928	1.0963	1.0913
H6	2.1643	3.0706	3.0690	1.0928	2.8005		1.7719	1.7709	2.6192	3.1507	3.8020
H7	2.1436	3.8575	2.5150	1.0963	2.7891	1.7719		1.7713	3.1507	2.5913	3.7863
H8	2.1699	3.0202	2.4870	1.0913	3.4872	1.7709	1.7713		3.8020	3.7863	4.3217
H9	2.1643	3.0706	3.0690	2.8005	1.0928	2.6192	3.1507	3.8020		1.7719	1.7709
H10	2.1436	3.8575	2.5150	2.7891	1.0963	3.1507	2.5913	3.7863	1.7719		1.7713
H11	2.1699	3.0202	2.4870	3.4872	1.0913	3.8020	3.7863	4.3217	1.7709	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.155	C1	C4	H7	109.307
C1	C4	H8	111.702	C1	C5	H9	111.155
C1	C5	H10	109.307	C1	C5	H11	111.702
Br2	C1	H3	102.845	Br2	C1	C4	109.162
Br2	C1	C5	109.162	H3	C1	C4	110.637
H3	C1	C5	110.637	C4	C1	C5	113.811
H6	C4	H7	108.080	H6	C4	H8	108.349
H7	C4	H8	108.133	H9	C5	H10	108.080
H9	C5	H11	108.349	H10	C5	H11	108.133

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

using model chemistry: B3PW91/6-311G*

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	-0.356
2	Br	-0.076
3	H	0.267
4	C	-0.627
5	C	-0.627
6	H	0.238
7	H	0.226
8	H	0.246
9	H	0.238
10	H	0.226
11	H	0.246

	x	y	z	Total
	1.806	-1.514	0.000	2.356
CHELPG
AIM
ESP

	x	y	z
x	7.843	-1.873	0.000
y	-1.873	7.923	0.000
z	0.000	0.000	7.038

<r²>	157.401
(<r²>)^1/2	12.546

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

using model chemistry: B3PW91/6-311G*

States and conformations

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