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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	-151.990169
Energy at 298.15K
HF Energy	-151.817961
Nuclear repulsion energy	63.294636

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	2122	2122	0.00	50.32	0.57	0.73
2	Σ_g	932	932	0.00	71.67	0.40	0.57
3	Σ_u	1580	1580	311.50	0.00	0.33	0.50
4	Π_g	352	352	0.00	3.63	0.75	0.86
4	Π_g	352	352	0.00	3.63	0.75	0.86
5	Π_u	173	173	21.98	0.00	0.75	0.86
5	Π_u	173	173	21.98	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.646
C2	0.000	0.000	-0.646
C3	0.000	0.000	1.958
C4	0.000	0.000	-1.958

	C1	C2	C3	C4
C1		1.2920	1.3115	2.6036
C2	1.2920		2.6036	1.3115
C3	1.3115	2.6036		3.9151
C4	2.6036	1.3115	3.9151

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	-151.966846
Energy at 298.15K
HF Energy	-151.783143
Nuclear repulsion energy	63.106923

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	2102	2102	0.00	57.10	0.41	0.58
2	Σ_g	921	921	0.00	70.43	0.33	0.50
3	Σ_u	1584	1584	352.08	0.00	0.75	0.86
4	Π_g	433	433	0.00	32.67	0.75	0.86
4	Π_g	302	302	0.00	6.81	0.75	0.86
5	Π_u	206	206	6.76	0.00	0.74	0.85
5	Π_u	151	151	35.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963

	C1	C2	C3	C4
C1		1.2976	1.3144	2.6120
C2	1.2976		2.6120	1.3144
C3	1.3144	2.6120		3.9264
C4	2.6120	1.3144	3.9264

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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)