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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	-152.071574
Energy at 298.15K
HF Energy	-152.071574
Nuclear repulsion energy	62.414486

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	2037	2040	0.00	53.36	0.65	0.79
2	Σ_g	902	903	0.00	76.18	0.46	0.63
3	Σ_u	1528	1530	278.08	0.00	0.00	0.00
4	Π_g	355	355	0.00	16.44	0.75	0.86
4	Π_g	355	355	0.00	16.44	0.75	0.86
5	Π_u	166	166	26.80	0.00	0.00	0.00
5	Π_u	166	166	26.80	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
C2	0.000	0.000	-0.654
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3085	1.3311	2.6396
C2	1.3085		2.6396	1.3311
C3	1.3311	2.6396		3.9707
C4	2.6396	1.3311	3.9707

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

using model chemistry: BLYP/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	-152.044807
Energy at 298.15K
HF Energy	-152.044807
Nuclear repulsion energy	62.313274

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	2042	2046	0.00	62.53	0.44	0.61
2	Σ_g	898	899	0.00	69.36	0.37	0.54
3	Σ_u	1539	1541	328.24	0.00	0.00	0.00
4	Π_g	513	514	0.00	8.73	0.75	0.86
4	Π_g	232	232	0.00	16.85	0.75	0.86
5	Π_u	213	213	8.90	0.00	0.00	0.00
5	Π_u	132	132	39.83	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	0.000	-0.656
C3	0.000	0.000	1.988
C4	0.000	0.000	-1.988

	C1	C2	C3	C4
C1		1.3124	1.3322	2.6446
C2	1.3124		2.6446	1.3322
C3	1.3322	2.6446		3.9768
C4	2.6446	1.3322	3.9768

Number	Element	Mulliken
1	C	0.153
2	C	0.153
3	C	-0.153
4	C	-0.153

<r²>	68.365
(<r²>)^1/2	8.268

Number	Element	Mulliken
1	C	0.155
2	C	0.155
3	C	-0.155
4	C	-0.155

<r²>	68.535
(<r²>)^1/2	8.279

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

using model chemistry: BLYP/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)