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	hartrees
Energy at 0K	-2690.080966
Energy at 298.15K	-2690.091662
HF Energy	-2690.080966
Nuclear repulsion energy	250.250488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	2994	36.45
2	A'	3275	2974	17.77
3	A'	3256	2956	19.17
4	A'	3182	2890	40.72
5	A'	1603	1455	5.26
6	A'	1589	1443	8.10
7	A'	1530	1389	2.62
8	A'	1357	1232	67.56
9	A'	1273	1156	34.01
10	A'	1143	1038	10.40
11	A'	947	860	11.82
12	A'	571	519	35.23
13	A'	431	391	2.62
14	A'	321	291	3.49
15	A'	285	258	1.13
16	A"	3286	2984	14.83
17	A"	3254	2954	4.72
18	A"	3176	2884	15.55
19	A"	1583	1437	0.62
20	A"	1579	1434	1.88
21	A"	1524	1384	6.05
22	A"	1464	1329	0.54
23	A"	1226	1114	0.80
24	A"	1025	930	0.01
25	A"	1010	917	1.13
26	A"	308	280	0.72
27	A"	264	240	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.910	-0.441	0.000
Br2	-0.675	0.758	0.000
H3	1.743	0.257	0.000
C4	0.910	-1.270	1.272
C5	0.910	-1.270	-1.272
H6	0.039	-1.925	1.313
H7	1.810	-1.891	1.292
H8	0.910	-0.637	2.158
H9	0.039	-1.925	-1.313
H10	1.810	-1.891	-1.292
H11	0.910	-0.637	-2.158

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9881	1.0868	1.5181	1.5181	2.1643	2.1402	2.1670	2.1643	2.1402	2.1670
Br2	1.9881		2.4696	2.8713	2.8713	3.0714	3.8557	3.0193	3.0714	3.8557	3.0193
H3	1.0868	2.4696		2.1548	2.1548	3.0641	2.5074	2.4799	3.0641	2.5074	2.4799
C4	1.5181	2.8713	2.1548		2.5442	1.0908	1.0941	1.0892	2.8056	2.7874	3.4883
C5	1.5181	2.8713	2.1548	2.5442		2.8056	2.7874	3.4883	1.0908	1.0941	1.0892
H6	2.1643	3.0714	3.0641	1.0908	2.8056		1.7721	1.7699	2.6263	3.1503	3.8038
H7	2.1402	3.8557	2.5074	1.0941	2.7874	1.7721		1.7709	3.1503	2.5832	3.7797
H8	2.1670	3.0193	2.4799	1.0892	3.4883	1.7699	1.7709		3.8038	3.7797	4.3164
H9	2.1643	3.0714	3.0641	2.8056	1.0908	2.6263	3.1503	3.8038		1.7721	1.7699
H10	2.1402	3.8557	2.5074	2.7874	1.0941	3.1503	2.5832	3.7797	1.7721		1.7709
H11	2.1670	3.0193	2.4799	3.4883	1.0892	3.8038	3.7797	4.3164	1.7699	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.057	C1	C4	H7	108.952
C1	C4	H8	111.373	C1	C5	H9	111.057
C1	C5	H10	108.952	C1	C5	H11	111.373
Br2	C1	H3	102.903	Br2	C1	C4	109.223
Br2	C1	C5	109.223	H3	C1	C4	110.530
H3	C1	C5	110.530	C4	C1	C5	113.852
H6	C4	H7	108.399	H6	C4	H8	108.570
H7	C4	H8	108.407	H9	C5	H10	108.399
H9	C5	H11	108.570	H10	C5	H11	108.407

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

using model chemistry: HF/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	-0.239
2	Br	-0.164
3	H	0.080
4	C	0.023
5	C	0.023
6	H	0.048
7	H	0.038
8	H	0.053
9	H	0.048
10	H	0.038
11	H	0.053

	x	y	z	Total
	1.958	-1.650	0.000	2.561
CHELPG
AIM
ESP

	x	y	z
x	7.460	-1.749	0.000
y	-1.749	7.376	0.000
z	0.000	0.000	6.488

<r²>	157.648
(<r²>)^1/2	12.556

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

using model chemistry: HF/cc-pVDZ

States and conformations

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