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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	-151.746848
Energy at 298.15K
HF Energy	-151.237399
Nuclear repulsion energy	63.567721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2175	2175	0.00
2	Σ_g	960	960	0.00
3	Σ_u	1616	1616	482.98
4	Π_g	426	426	0.00
4	Π_g	426	426	0.00
5	Π_u	195	195	14.72
5	Π_u	195	195	14.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.949
C4	0.000	0.000	-1.949

	C1	C2	C3	C4
C1		1.2870	1.3056	2.5926
C2	1.2870		2.5926	1.3056
C3	1.3056	2.5926		3.8982
C4	2.5926	1.3056	3.8982

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

using model chemistry: CCD/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	-151.733011
Energy at 298.15K
HF Energy	-151.187200
Nuclear repulsion energy	63.306431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2136	2136	0.00
2	Σ_g	943	943	0.00
3	Σ_u	1608	1608	435.36
4	Π_g	462	462	0.00
4	Π_g	345	345	0.00
5	Π_u	208	208	5.60
5	Π_u	169	169	29.13

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	1.957
C4	0.000	0.000	-1.957

	C1	C2	C3	C4
C1		1.2944	1.3097	2.6041
C2	1.2944		2.6041	1.3097
C3	1.3097	2.6041		3.9139
C4	2.6041	1.3097	3.9139

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

using model chemistry: CCD/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)