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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-152.029663
Energy at 298.15K
HF Energy	-151.839513
Nuclear repulsion energy	63.514511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2121	2121	0.00	53.90	0.54	0.70
2	Σ_g	937	937	0.00	77.31	0.34	0.51
3	Σ_u	1585	1585	346.70	0.00	0.33	0.50
4	Π_g	393	393	0.00	11.48	0.75	0.86
4	Π_g	393	393	0.00	11.48	0.75	0.86
5	Π_u	181	181	24.56	0.00	0.00	0.00
5	Π_u	181	181	24.56	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.951
C4	0.000	0.000	-1.951

	C1	C2	C3	C4
C1		1.2890	1.3061	2.5952
C2	1.2890		2.5952	1.3061
C3	1.3061	2.5952		3.9013
C4	2.5952	1.3061	3.9013

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	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	-152.006709
Energy at 298.15K
HF Energy	-151.804459
Nuclear repulsion energy	63.330216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2100	2100	0.00	72.78	0.38	0.55
2	Σ_g	926	926	0.00	77.69	0.29	0.44
3	Σ_u	1589	1589	376.32	0.00	0.58	0.74
4	Π_g	477	477	0.00	0.21	0.75	0.86
4	Π_g	325	325	0.00	12.89	0.75	0.86
5	Π_u	214	214	7.69	0.00	0.75	0.86
5	Π_u	155	155	38.81	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.647
C2	0.000	0.000	-0.647
C3	0.000	0.000	1.956
C4	0.000	0.000	-1.956

	C1	C2	C3	C4
C1		1.2941	1.3091	2.6032
C2	1.2941		2.6032	1.3091
C3	1.3091	2.6032		3.9123
C4	2.6032	1.3091	3.9123

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)