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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	-151.649033
Energy at 298.15K
HF Energy	-151.226166
Nuclear repulsion energy	63.469132

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	2135	2024	0.00	60.13	0.45	0.62
2	Σ_g	943	893	0.00	3.56	0.33	0.50
3	Σ_u	1577	1494	578.96	0.00	0.33	0.50
4	Π_g	211	200	0.00	0.23	0.75	0.86
4	Π_g	211	200	0.00	0.23	0.75	0.86
5	Π_u	146	138	16.51	0.00	0.75	0.86
5	Π_u	146	138	16.51	0.00	0.75	0.86

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	1.952
C4	0.000	0.000	-1.952

	C1	C2	C3	C4
C1		1.2911	1.3064	2.5974
C2	1.2911		2.5974	1.3064
C3	1.3064	2.5974		3.9038
C4	2.5974	1.3064	3.9038

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

using model chemistry: MP2/TZVP

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	-151.635050
Energy at 298.15K
HF Energy	-151.177458
Nuclear repulsion energy	63.141113

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	2096	1986	0.00	25.00	0.37	0.54
2	Σ_g	920	872	0.00	46.40	0.29	0.45
3	Σ_u	1571	1489	450.61	0.00	0.33	0.50
4	Π_g	158	150	0.00	0.06	0.75	0.86
4	Π_g	67	64	0.00	6.20	0.75	0.86
5	Π_u	164	156	5.97	0.00	0.00	0.00
5	Π_u	122	115	35.28	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962

	C1	C2	C3	C4
C1		1.2996	1.3121	2.6117
C2	1.2996		2.6117	1.3121
C3	1.3121	2.6117		3.9237
C4	2.6117	1.3121	3.9237

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

using model chemistry: MP2/TZVP

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)