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	hartrees
Energy at 0K	-2690.194011
Energy at 298.15K	-2690.204687
HF Energy	-2690.194011
Nuclear repulsion energy	251.091943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2958	32.49
2	A'	3245	2935	16.20
3	A'	3222	2915	24.18
4	A'	3163	2861	45.82
5	A'	1623	1468	5.12
6	A'	1610	1456	9.01
7	A'	1548	1400	3.45
8	A'	1369	1239	63.76
9	A'	1282	1160	31.42
10	A'	1152	1042	10.35
11	A'	940	851	11.10
12	A'	575	521	32.79
13	A'	431	390	2.37
14	A'	318	288	3.12
15	A'	281	254	0.89
16	A"	3251	2941	17.23
17	A"	3219	2912	4.45
18	A"	3155	2854	12.25
19	A"	1603	1450	0.26
20	A"	1599	1446	2.62
21	A"	1536	1389	6.37
22	A"	1476	1335	0.48
23	A"	1222	1105	0.61
24	A"	1029	930	0.03
25	A"	1017	920	0.91
26	A"	306	277	0.58
27	A"	259	235	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.905	-0.440	0.000
Br2	-0.672	0.758	0.000
H3	1.732	0.250	0.000
C4	0.905	-1.269	1.269
C5	0.905	-1.269	-1.269
H6	0.040	-1.918	1.309
H7	1.797	-1.888	1.286
H8	0.907	-0.643	2.150
H9	0.040	-1.918	-1.309
H10	1.797	-1.888	-1.286
H11	0.907	-0.643	-2.150

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9804	1.0772	1.5160	1.5160	2.1558	2.1322	2.1592	2.1558	2.1322	2.1592
Br2	1.9804		2.4570	2.8648	2.8648	3.0628	3.8407	3.0128	3.0628	3.8407	3.0128
H3	1.0772	2.4570		2.1457	2.1457	3.0463	2.4962	2.4699	3.0463	2.4962	2.4699
C4	1.5160	2.8648	2.1457		2.5379	1.0822	1.0857	1.0806	2.7957	2.7759	3.4754
C5	1.5160	2.8648	2.1457	2.5379		2.7957	2.7759	3.4754	1.0822	1.0857	1.0806
H6	2.1558	3.0628	3.0463	1.0822	2.7957		1.7578	1.7560	2.6182	3.1342	3.7868
H7	2.1322	3.8407	2.4962	1.0857	2.7759	1.7578		1.7573	3.1342	2.5717	3.7609
H8	2.1592	3.0128	2.4699	1.0806	3.4754	1.7560	1.7573		3.7868	3.7609	4.2993
H9	2.1558	3.0628	3.0463	2.7957	1.0822	2.6182	3.1342	3.7868		1.7578	1.7560
H10	2.1322	3.8407	2.4962	2.7759	1.0857	3.1342	2.5717	3.7609	1.7578		1.7573
H11	2.1592	3.0128	2.4699	3.4754	1.0806	3.7868	3.7609	4.2993	1.7560	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.040	C1	C4	H7	108.953
C1	C4	H8	111.415	C1	C5	H9	111.040
C1	C5	H10	108.953	C1	C5	H11	111.415
Br2	C1	H3	102.925	Br2	C1	C4	109.324
Br2	C1	C5	109.324	H3	C1	C4	110.530
H3	C1	C5	110.530	C4	C1	C5	113.655
H6	C4	H7	108.358	H6	C4	H8	108.567
H7	C4	H8	108.424	H9	C5	H10	108.358
H9	C5	H11	108.567	H10	C5	H11	108.424

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

using model chemistry: HF/daug-cc-pVTZ

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	0.887
2	Br	-0.417
3	H	0.584
4	C	-1.680
5	C	-1.680
6	H	0.429
7	H	0.403
8	H	0.321
9	H	0.429
10	H	0.403
11	H	0.321

	x	y	z	Total
	2.016	-1.697	0.000	2.636
CHELPG
AIM
ESP

	x	y	z
x	8.842	-1.519	0.000
y	-1.519	9.020	0.000
z	0.000	0.000	8.302

<r²>	157.011
(<r²>)^1/2	12.530

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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