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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-2613.111623
Energy at 298.15K	-2613.114358
HF Energy	-2613.111623
Nuclear repulsion energy	70.874578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2937	2811	52.05
2	A'	1163	1113	3.99
3	A'	703	673	64.72

Atom	x (Å)	y (Å)
C1	0.026	1.537
Br2	0.026	-0.313
H3	-1.062	1.745

	C1	Br2	H3
C1		1.8505	1.1079
Br2	1.8505		2.3283
H3	1.1079	2.3283

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B1B95/cc-pVTZ

States and conformations

State 1 (¹A^')

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2613.107788
Energy at 298.15K	-2613.110503
HF Energy	-2613.107788
Nuclear repulsion energy	71.705076

Number	Element	Mulliken
1	C	-0.220
2	Br	0.083
3	H	0.137

	x	y	z	Total
	-1.360	-0.765	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	3.576	-0.222	0.000
y	-0.222	6.647	0.000
z	0.000	0.000	3.068

<r²>	37.339
(<r²>)^1/2	6.111

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B1B95/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")