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	hartrees
Energy at 0K	-2692.057758
Energy at 298.15K	-2692.051293
HF Energy	-2692.429360
Nuclear repulsion energy	249.351576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	21.79
2	A'	3109	3001	30.53
3	A'	3089	2981	0.89
4	A'	3034	2928	28.81
5	A'	1504	1452	4.79
6	A'	1491	1439	7.32
7	A'	1421	1371	2.74
8	A'	1257	1213	39.39
9	A'	1179	1138	26.72
10	A'	1060	1023	8.60
11	A'	887	856	7.14
12	A'	543	524	16.65
13	A'	401	387	1.49
14	A'	298	288	1.86
15	A'	261	252	0.68
16	A"	3130	3020	10.50
17	A"	3100	2992	2.09
18	A"	3029	2923	10.93
19	A"	1483	1431	0.25
20	A"	1479	1427	1.94
21	A"	1404	1355	6.92
22	A"	1357	1310	2.13
23	A"	1142	1102	1.29
24	A"	953	920	0.36
25	A"	941	908	0.86
26	A"	286	276	0.58
27	A"	241	233	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.906	-0.428	0.000
Br2	-0.672	0.751	0.000
H3	1.747	0.268	0.000
C4	0.906	-1.260	1.274
C5	0.906	-1.260	-1.274
H6	0.032	-1.916	1.312
H7	1.806	-1.886	1.301
H8	0.900	-0.627	2.164
H9	0.032	-1.916	-1.312
H10	1.806	-1.886	-1.301
H11	0.900	-0.627	-2.164

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9699	1.0914	1.5215	1.5215	2.1678	2.1515	2.1732	2.1678	2.1515	2.1732
Br2	1.9699		2.4676	2.8560	2.8560	3.0538	3.8456	3.0088	3.0538	3.8456	3.0088
H3	1.0914	2.4676		2.1595	2.1595	3.0710	2.5168	2.4903	3.0710	2.5168	2.4903
C4	1.5215	2.8560	2.1595		2.5478	1.0939	1.0969	1.0921	2.8071	2.7984	3.4956
C5	1.5215	2.8560	2.1595	2.5478		2.8071	2.7984	3.4956	1.0939	1.0969	1.0921
H6	2.1678	3.0538	3.0710	1.0939	2.8071		1.7749	1.7724	2.6231	3.1582	3.8071
H7	2.1515	3.8456	2.5168	1.0969	2.7984	1.7749		1.7754	3.1582	2.6015	3.7962
H8	2.1732	3.0088	2.4903	1.0921	3.4956	1.7724	1.7754		3.8071	3.7962	4.3280
H9	2.1678	3.0538	3.0710	2.8071	1.0939	2.6231	3.1582	3.8071		1.7749	1.7724
H10	2.1515	3.8456	2.5168	2.7984	1.0969	3.1582	2.6015	3.7962	1.7749		1.7754
H11	2.1732	3.0088	2.4903	3.4956	1.0921	3.8071	3.7962	4.3280	1.7724	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.956	C1	C4	H7	109.142
C1	C4	H8	111.547	C1	C5	H9	110.956
C1	C5	H10	109.142	C1	C5	H11	111.547
Br2	C1	H3	102.773	Br2	C1	C4	109.230
Br2	C1	C5	109.230	H3	C1	C4	110.610
H3	C1	C5	110.610	C4	C1	C5	113.801
H6	C4	H7	108.247	H6	C4	H8	108.499
H7	C4	H8	108.357	H9	C5	H10	108.247
H9	C5	H11	108.499	H10	C5	H11	108.357

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

using model chemistry: G4

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	-0.094
2	Br	-0.083
3	H	0.130
4	C	-0.365
5	C	-0.365
6	H	0.135
7	H	0.117
8	H	0.136
9	H	0.135
10	H	0.117
11	H	0.136

	x	y	z	Total
	1.684	-1.427	0.000	2.207
CHELPG
AIM
ESP

<r²>	156.209
(<r²>)^1/2	12.498

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

using model chemistry: G4

States and conformations

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