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	hartrees
Energy at 0K	-2686.792143
Energy at 298.15K	-2686.802493
HF Energy	-2686.792143
Nuclear repulsion energy	252.846309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3038	9.35
2	A'	3070	3012	19.81
3	A'	3040	2983	1.38
4	A'	2987	2930	18.13
5	A'	1462	1434	9.76
6	A'	1449	1421	14.96
7	A'	1375	1349	12.47
8	A'	1211	1188	35.08
9	A'	1152	1130	34.86
10	A'	1020	1000	10.96
11	A'	909	892	5.65
12	A'	546	536	14.11
13	A'	394	386	1.82
14	A'	292	287	2.01
15	A'	264	259	0.99
16	A"	3095	3036	5.78
17	A"	3065	3007	0.43
18	A"	2983	2926	7.01
19	A"	1438	1410	0.48
20	A"	1434	1407	2.85
21	A"	1368	1342	27.46
22	A"	1315	1290	0.03
23	A"	1155	1133	0.67
24	A"	927	909	0.00
25	A"	910	893	2.81
26	A"	281	276	0.85
27	A"	241	236	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	-0.898	0.000
Br2	-0.065	0.997	0.000
H3	1.558	-0.860	0.000
C4	-0.065	-1.533	1.256
C5	-0.065	-1.533	-1.256
H6	-1.169	-1.501	1.275
H7	0.249	-2.593	1.296
H8	0.309	-1.023	2.158
H9	-1.169	-1.501	-1.275
H10	0.249	-2.593	-1.296
H11	0.309	-1.023	-2.158

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9647	1.1026	1.5013	1.5013	2.1514	2.1443	2.1662	2.1514	2.1443	2.1662
Br2	1.9647		2.4661	2.8246	2.8246	3.0132	3.8295	2.9791	3.0132	3.8295	2.9791
H3	1.1026	2.4661		2.1603	2.1603	3.0774	2.5294	2.4983	3.0774	2.5294	2.4983
C4	1.5013	2.8246	2.1603		2.5120	1.1038	1.1061	1.1016	2.7609	2.7814	3.4718
C5	1.5013	2.8246	2.1603	2.5120		2.7609	2.7814	3.4718	1.1038	1.1061	1.1016
H6	2.1514	3.0132	3.0774	1.1038	2.7609		1.7898	1.7864	2.5495	3.1326	3.7673
H7	2.1443	3.8295	2.5294	1.1061	2.7814	1.7898		1.7917	3.1326	2.5926	3.7944
H8	2.1662	2.9791	2.4983	1.1016	3.4718	1.7864	1.7917		3.7673	3.7944	4.3152
H9	2.1514	3.0132	3.0774	2.7609	1.1038	2.5495	3.1326	3.7673		1.7898	1.7864
H10	2.1443	3.8295	2.5294	2.7814	1.1061	3.1326	2.5926	3.7944	1.7898		1.7917
H11	2.1662	2.9791	2.4983	3.4718	1.1016	3.7673	3.7944	4.3152	1.7864	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.421	C1	C4	H7	109.719
C1	C4	H8	111.739	C1	C5	H9	110.421
C1	C5	H10	109.719	C1	C5	H11	111.739
Br2	C1	H3	103.428	Br2	C1	C4	108.428
Br2	C1	C5	108.428	H3	C1	C4	111.208
H3	C1	C5	111.208	C4	C1	C5	113.567
H6	C4	H7	108.177	H6	C4	H8	108.196
H7	C4	H8	108.494	H9	C5	H10	108.177
H9	C5	H11	108.196	H10	C5	H11	108.494

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

using model chemistry: SVWN/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	-0.158
2	Br	-0.144
3	H	0.208
4	C	-0.524
5	C	-0.524
6	H	0.193
7	H	0.180
8	H	0.198
9	H	0.193
10	H	0.180
11	H	0.198

	x	y	z	Total
	0.441	-2.128	0.000	2.174
CHELPG
AIM
ESP

	x	y	z
x	6.123	-0.329	0.000
y	-0.329	9.178	0.000
z	0.000	0.000	6.910

<r²>	153.835
(<r²>)^1/2	12.403

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

using model chemistry: SVWN/6-31G*

States and conformations

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