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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	-151.643807
Energy at 298.15K
HF Energy	-151.195553
Nuclear repulsion energy	62.451740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2138	2051	0.00
2	Σ_g	931	894	0.00
3	Σ_u	1584	1519	262.30
4	Π_g	369	354	0.00
4	Π_g	369	354	0.00
5	Π_u	173	166	19.41
5	Π_u	173	166	19.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.653
C2	0.000	0.000	-0.653
C3	0.000	0.000	1.984
C4	0.000	0.000	-1.984

	C1	C2	C3	C4
C1		1.3064	1.3311	2.6375
C2	1.3064		2.6375	1.3311
C3	1.3311	2.6375		3.9686
C4	2.6375	1.3311	3.9686

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

using model chemistry: QCISD/cc-pVDZ

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	-151.625808
Energy at 298.15K
HF Energy	-151.145885
Nuclear repulsion energy	62.234625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2085	2001	0.00
2	Σ_g	919	881	0.00
3	Σ_u	1568	1504	387.14
4	Π_g	454	436	0.00
4	Π_g	294	282	0.00
5	Π_u	201	193	5.11
5	Π_u	152	146	27.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.657
C2	0.000	0.000	-0.657
C3	0.000	0.000	1.991
C4	0.000	0.000	-1.991

	C1	C2	C3	C4
C1		1.3139	1.3340	2.6479
C2	1.3139		2.6479	1.3340
C3	1.3340	2.6479		3.9818
C4	2.6479	1.3340	3.9818

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

using model chemistry: QCISD/cc-pVDZ

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)