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	hartrees
Energy at 0K	-2688.148826
Energy at 298.15K	-2688.159342
HF Energy	-2687.576507
Nuclear repulsion energy	249.647306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3166	3023
2	A'	3141	2999
3	A'	3116	2976
4	A'	3058	2920
5	A'	1548	1478
6	A'	1538	1468
7	A'	1463	1397
8	A'	1288	1230
9	A'	1214	1159
10	A'	1078	1029
11	A'	914	873
12	A'	554	529
13	A'	410	392
14	A'	306	292
15	A'	275	263
16	A"	3162	3019
17	A"	3136	2994
18	A"	3054	2916
19	A"	1530	1461
20	A"	1526	1457
21	A"	1450	1385
22	A"	1393	1330
23	A"	1176	1123
24	A"	979	935
25	A"	960	917
26	A"	294	280
27	A"	259	247

Atom	x (Å)	y (Å)	z (Å)
C1	0.457	-0.913	0.000
Br2	-0.066	1.014	0.000
H3	1.552	-0.878	0.000
C4	-0.066	-1.562	1.274
C5	-0.066	-1.562	-1.274
H6	-1.162	-1.525	1.300
H7	0.250	-2.615	1.302
H8	0.320	-1.056	2.165
H9	-1.162	-1.525	-1.300
H10	0.250	-2.615	-1.302
H11	0.320	-1.056	-2.165

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9969	1.0956	1.5220	1.5220	2.1650	2.1526	2.1743	2.1650	2.1526	2.1743
Br2	1.9969		2.4899	2.8731	2.8731	3.0559	3.8681	3.0203	3.0559	3.8681	3.0203
H3	1.0956	2.4899		2.1700	2.1700	3.0786	2.5314	2.4976	3.0786	2.5314	2.4976
C4	1.5220	2.8731	2.1700		2.5471	1.0970	1.1000	1.0956	2.7973	2.8003	3.4973
C5	1.5220	2.8731	2.1700	2.5471		2.7973	2.8003	3.4973	1.0970	1.1000	1.0956
H6	2.1650	3.0559	3.0786	1.0970	2.7973		1.7834	1.7799	2.5996	3.1542	3.7981
H7	2.1526	3.8681	2.5314	1.1000	2.8003	1.7834		1.7835	3.1542	2.6037	3.8022
H8	2.1743	3.0203	2.4976	1.0956	3.4973	1.7799	1.7835		3.7981	3.8022	4.3306
H9	2.1650	3.0559	3.0786	2.7973	1.0970	2.5996	3.1542	3.7981		1.7834	1.7799
H10	2.1526	3.8681	2.5314	2.8003	1.1000	3.1542	2.6037	3.8022	1.7834		1.7835
H11	2.1743	3.0203	2.4976	3.4973	1.0956	3.7981	3.8022	4.3306	1.7799	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.465	C1	C4	H7	109.312
C1	C4	H8	111.288	C1	C5	H9	110.465
C1	C5	H10	109.312	C1	C5	H11	111.288
Br2	C1	H3	103.367	Br2	C1	C4	108.721
Br2	C1	C5	108.721	H3	C1	C4	110.940
H3	C1	C5	110.940	C4	C1	C5	113.601
H6	C4	H7	108.535	H6	C4	H8	108.534
H7	C4	H8	108.645	H9	C5	H10	108.535
H9	C5	H11	108.534	H10	C5	H11	108.645

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

using model chemistry: MP4/6-31G*

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

using model chemistry: MP4/6-31G*

States and conformations

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