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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	-151.616462
Energy at 298.15K
HF Energy	-151.201334
Nuclear repulsion energy	62.518681

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	2101	2101	0.00	92.03	0.33	0.49
2	Σ_g	928	928	0.00	9.32	0.71	0.83
3	Σ_u	1547	1547	652.32	0.00	0.33	0.50
4	Π_g	165i	165i	0.00	0.25	0.75	0.86
4	Π_g	165i	165i	0.00	0.25	0.75	0.86
5	Π_u	129	129	16.09	0.00	0.75	0.86
5	Π_u	129	129	16.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.655
C2	0.000	0.000	-0.655
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982

	C1	C2	C3	C4
C1		1.3099	1.3267	2.6366
C2	1.3099		2.6366	1.3267
C3	1.3267	2.6366		3.9633
C4	2.6366	1.3267	3.9633

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

using model chemistry: MP2/daug-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	-151.604083
Energy at 298.15K
HF Energy	-151.150184
Nuclear repulsion energy	62.148610

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	2058	2058	0.00	32.62	0.21	0.35
2	Σ_g	900	900	0.00	55.02	0.18	0.31
3	Σ_u	1536	1536	478.29	0.00	0.00	0.00
4	Π_g	189	189	0.00	0.00	0.75	0.86
4	Π_g	275i	275i	0.00	5.89	0.75	0.86
5	Π_u	170	170	6.08	0.00	0.00	0.00
5	Π_u	82	82	34.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
C2	0.000	0.000	-0.660
C3	0.000	0.000	1.993
C4	0.000	0.000	-1.993

	C1	C2	C3	C4
C1		1.3190	1.3338	2.6528
C2	1.3190		2.6528	1.3338
C3	1.3338	2.6528		3.9867
C4	2.6528	1.3338	3.9867

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

using model chemistry: MP2/daug-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)