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	hartrees
Energy at 0K	-2689.596557
Energy at 298.15K	-2689.607064
HF Energy	-2689.596557
Nuclear repulsion energy	249.328031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3051	26.58
2	A'	3162	3025	19.48
3	A'	3145	3009	5.62
4	A'	3066	2933	27.67
5	A'	1547	1480	12.69
6	A'	1538	1471	12.55
7	A'	1474	1410	8.99
8	A'	1285	1229	40.21
9	A'	1219	1166	47.36
10	A'	1084	1037	9.33
11	A'	925	885	8.59
12	A'	540	517	21.49
13	A'	412	394	2.23
14	A'	296	283	3.69
15	A'	272	260	0.82
16	A"	3182	3043	10.97
17	A"	3150	3013	3.42
18	A"	3062	2929	11.40
19	A"	1528	1461	0.97
20	A"	1524	1458	4.86
21	A"	1459	1395	21.60
22	A"	1395	1335	2.24
23	A"	1191	1140	3.19
24	A"	991	948	0.34
25	A"	985	942	3.01
26	A"	293	281	0.95
27	A"	248	237	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.469	-0.938	0.000
Br2	-0.067	1.014	0.000
H3	1.560	-0.889	0.000
C4	-0.067	-1.556	1.273
C5	-0.067	-1.556	-1.273
H6	-1.161	-1.519	1.290
H7	0.244	-2.607	1.332
H8	0.307	-1.036	2.158
H9	-1.161	-1.519	-1.290
H10	0.244	-2.607	-1.332
H11	0.307	-1.036	-2.158

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0244	1.0919	1.5130	1.5130	2.1581	2.1476	2.1663	2.1581	2.1476	2.1663
Br2	2.0244		2.5036	2.8680	2.8680	3.0462	3.8711	3.0003	3.0462	3.8711	3.0003
H3	1.0919	2.5036		2.1705	2.1705	3.0759	2.5415	2.4994	3.0759	2.5415	2.4994
C4	1.5130	2.8680	2.1705		2.5454	1.0942	1.0977	1.0928	2.7865	2.8264	3.4901
C5	1.5130	2.8680	2.1705	2.5454		2.7865	2.8264	3.4901	1.0942	1.0977	1.0928
H6	2.1581	3.0462	3.0759	1.0942	2.7865		1.7766	1.7726	2.5799	3.1673	3.7785
H7	2.1476	3.8711	2.5415	1.0977	2.8264	1.7766		1.7757	3.1673	2.6650	3.8282
H8	2.1663	3.0003	2.4994	1.0928	3.4901	1.7726	1.7757		3.7785	3.8282	4.3161
H9	2.1581	3.0462	3.0759	2.7865	1.0942	2.5799	3.1673	3.7785		1.7766	1.7726
H10	2.1476	3.8711	2.5415	2.8264	1.0977	3.1673	2.6650	3.8282	1.7766		1.7757
H11	2.1663	3.0003	2.4994	3.4901	1.0928	3.7785	3.8282	4.3161	1.7726	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.711	C1	C4	H7	109.677
C1	C4	H8	111.459	C1	C5	H9	110.711
C1	C5	H10	109.677	C1	C5	H11	111.459
Br2	C1	H3	102.780	Br2	C1	C4	107.466
Br2	C1	C5	107.466	H3	C1	C4	111.853
H3	C1	C5	111.853	C4	C1	C5	114.536
H6	C4	H7	108.297	H6	C4	H8	108.289
H7	C4	H8	108.318	H9	C5	H10	108.297
H9	C5	H11	108.289	H10	C5	H11	108.318

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

using model chemistry: HSEh1PBE/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	-0.405
2	Br	-0.026
3	H	0.229
4	C	-0.448
5	C	-0.448
6	H	0.186
7	H	0.173
8	H	0.190
9	H	0.186
10	H	0.173
11	H	0.190

	x	y	z	Total
	0.517	-2.513	0.000	2.566
CHELPG
AIM
ESP

	x	y	z
x	5.089	-0.597	0.000
y	-0.597	8.885	0.000
z	0.000	0.000	5.719

<r²>	157.720
(<r²>)^1/2	12.559

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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