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	hartrees
Energy at 0K	-7799.150097
Energy at 298.15K	-7799.161654
HF Energy	-7799.150097
Nuclear repulsion energy	967.845386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2967	1.54
2	A₁	1329	1321	11.20
3	A₁	1040	1034	11.15
4	A₁	404	401	4.79
5	A₁	209	207	0.00
6	A₂	295	294	0.00
7	E	3083	3065	1.93
7	E	3083	3065	1.93
8	E	1393	1384	3.10
8	E	1393	1384	3.10
9	E	1026	1020	51.89
9	E	1026	1020	51.89
10	E	578	574	100.76
10	E	578	574	100.75
11	E	270	269	3.23
11	E	270	269	3.23
12	E	143	142	0.00
12	E	143	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.471
C2	0.000	0.000	1.989
Br3	0.000	1.854	-0.208
Br4	1.606	-0.927	-0.208
Br5	-1.606	-0.927	-0.208
H6	0.000	-1.041	2.357
H7	0.902	0.521	2.357
H8	-0.902	0.521	2.357

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5182	1.9746	1.9746	1.9746	2.1544	2.1544	2.1544
C2	1.5182		2.8748	2.8748	2.8748	1.1042	1.1042	1.1042
Br3	1.9746	2.8748		3.2117	3.2117	3.8680	3.0282	3.0282
Br4	1.9746	2.8748	3.2117		3.2118	3.0282	3.0282	3.8680
Br5	1.9746	2.8748	3.2117	3.2118		3.0282	3.8680	3.0282
H6	2.1544	1.1042	3.8680	3.0282	3.0282		1.8032	1.8032
H7	2.1544	1.1042	3.0282	3.0282	3.8680	1.8032		1.8032
H8	2.1544	1.1042	3.0282	3.8680	3.0282	1.8032	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.467	C1	C2	H7	109.467
C1	C2	H8	109.467	C2	C1	Br3	110.102
C2	C1	Br4	110.102	C2	C1	Br5	110.102
Br3	C1	Br4	108.833	Br3	C1	Br5	108.833
Br4	C1	Br5	108.833	H6	C2	H7	109.476
H6	C2	H8	109.476	H7	C2	H8	109.476

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-1.306
2	C	1.088
3	Br	0.211
4	Br	0.211
5	Br	0.211
6	H	-0.139
7	H	-0.139
8	H	-0.139

<r²>	452.310
(<r²>)^1/2	21.268

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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