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	hartrees
Energy at 0K	-7762.611619
Energy at 298.15K	-7762.623402
HF Energy	-7762.611619
Nuclear repulsion energy	982.125015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2966	1.22
2	A₁	1469	1410	21.43
3	A₁	1062	1019	6.50
4	A₁	423	406	4.94
5	A₁	218	209	0.11
6	A₂	317	305	0.00
7	E	3180	3052	1.40
7	E	3180	3052	1.40
8	E	1537	1476	5.80
8	E	1537	1476	5.80
9	E	1144	1098	54.55
9	E	1144	1098	54.55
10	E	671	644	76.61
10	E	671	644	76.59
11	E	279	268	1.09
11	E	279	268	1.09
12	E	149	143	0.06
12	E	149	143	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
C2	0.000	0.000	1.972
Br3	0.000	1.826	-0.205
Br4	1.581	-0.913	-0.205
Br5	-1.581	-0.913	-0.205
H6	0.000	-1.031	2.336
H7	0.893	0.516	2.336
H8	-0.893	0.516	2.336

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5180	1.9415	1.9415	1.9415	2.1457	2.1457	2.1457
C2	1.5180		2.8421	2.8421	2.8421	1.0935	1.0935	1.0935
Br3	1.9415	2.8421		3.1627	3.1627	3.8240	2.9957	2.9957
Br4	1.9415	2.8421	3.1627		3.1627	2.9957	2.9957	3.8240
Br5	1.9415	2.8421	3.1627	3.1627		2.9957	3.8240	2.9957
H6	2.1457	1.0935	3.8240	2.9957	2.9957		1.7861	1.7861
H7	2.1457	1.0935	2.9957	2.9957	3.8240	1.7861		1.7861
H8	2.1457	1.0935	2.9957	3.8240	2.9957	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.425	C1	C2	H7	109.425
C1	C2	H8	109.425	C2	C1	Br3	109.869
C2	C1	Br4	109.869	C2	C1	Br5	109.869
Br3	C1	Br4	109.071	Br3	C1	Br5	109.071
Br4	C1	Br5	109.071	H6	C2	H7	109.517
H6	C2	H8	109.517	H7	C2	H8	109.517

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)

using model chemistry: HSEh1PBE/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	-0.285
2	C	-0.605
3	Br	0.040
4	Br	0.040
5	Br	0.040
6	H	0.257
7	H	0.257
8	H	0.257

	x	y	z
x	10.517	0.000	0.000
y	0.000	10.517	-0.000
z	0.000	-0.000	7.831

<r²>	439.251
(<r²>)^1/2	20.958

All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)