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	hartrees
Energy at 0K	-2679.947166
Energy at 298.15K	-2679.957630
HF Energy	-2679.947166
Nuclear repulsion energy	249.640347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3031	25.16
2	A'	3126	3007	15.24
3	A'	3110	2992	5.90
4	A'	3050	2934	26.40
5	A'	1570	1510	9.10
6	A'	1558	1499	10.96
7	A'	1472	1416	6.61
8	A'	1288	1239	43.65
9	A'	1212	1166	31.85
10	A'	1090	1049	8.65
11	A'	878	845	7.21
12	A'	556	535	14.30
13	A'	408	392	1.23
14	A'	294	283	2.29
15	A'	262	252	0.53
16	A"	3141	3021	10.09
17	A"	3113	2994	3.49
18	A"	3044	2929	8.38
19	A"	1550	1491	1.11
20	A"	1545	1487	3.81
21	A"	1457	1401	14.18
22	A"	1385	1332	2.24
23	A"	1142	1098	1.94
24	A"	990	952	2.98
25	A"	971	934	0.06
26	A"	284	273	0.63
27	A"	245	235	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.468	-0.908	0.000
Br2	-0.067	1.012	0.000
H3	1.559	-0.882	0.000
C4	-0.067	-1.561	1.277
C5	-0.067	-1.561	-1.277
H6	-1.161	-1.520	1.291
H7	0.247	-2.612	1.309
H8	0.314	-1.053	2.167
H9	-1.161	-1.520	-1.291
H10	0.247	-2.612	-1.309
H11	0.314	-1.053	-2.167

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9937	1.0913	1.5310	1.5310	2.1667	2.1600	2.1771	2.1667	2.1600	2.1771
Br2	1.9937		2.4964	2.8726	2.8726	3.0457	3.8663	3.0176	3.0457	3.8663	3.0176
H3	1.0913	2.4964		2.1766	2.1766	3.0776	2.5357	2.5047	3.0776	2.5357	2.5047
C4	1.5310	2.8726	2.1766		2.5546	1.0941	1.0978	1.0931	2.7920	2.8093	3.5022
C5	1.5310	2.8726	2.1766	2.5546		2.7920	2.8093	3.5022	1.0941	1.0978	1.0931
H6	2.1667	3.0457	3.0776	1.0941	2.7920		1.7814	1.7777	2.5830	3.1519	3.7887
H7	2.1600	3.8663	2.5357	1.0978	2.8093	1.7814		1.7811	3.1519	2.6176	3.8100
H8	2.1771	3.0176	2.5047	1.0931	3.5022	1.7777	1.7811		3.7887	3.8100	4.3337
H9	2.1667	3.0457	3.0776	2.7920	1.0941	2.5830	3.1519	3.7887		1.7814	1.7777
H10	2.1600	3.8663	2.5357	2.8093	1.0978	3.1519	2.6176	3.8100	1.7814		1.7811
H11	2.1771	3.0176	2.5047	3.5022	1.0931	3.7887	3.8100	4.3337	1.7777	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.143	C1	C4	H7	109.402
C1	C4	H8	111.029	C1	C5	H9	110.143
C1	C5	H10	109.402	C1	C5	H11	111.029
Br2	C1	H3	104.182	Br2	C1	C4	108.465
Br2	C1	C5	108.465	H3	C1	C4	111.093
H3	C1	C5	111.093	C4	C1	C5	113.089
H6	C4	H7	108.720	H6	C4	H8	108.734
H7	C4	H8	108.767	H9	C5	H10	108.720
H9	C5	H11	108.734	H10	C5	H11	108.767

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

using model chemistry: B3LYP/3-21G*

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	-0.282
2	Br	-0.093
3	H	0.235
4	C	-0.542
5	C	-0.542
6	H	0.208
7	H	0.194
8	H	0.211
9	H	0.208
10	H	0.194
11	H	0.211

	x	y	z	Total
	0.412	-2.003	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	5.498	-0.414	0.000
y	-0.414	8.601	0.000
z	0.000	0.000	6.166

<r²>	157.497
(<r²>)^1/2	12.550

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

using model chemistry: B3LYP/3-21G*

States and conformations

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