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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	-150.107576
Energy at 298.15K
HF Energy	-150.107576
Nuclear repulsion energy	61.234497

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	2005	2005	0.00	22.88	0.58	0.74
2	Σ_g	908	908	0.00	45.30	0.42	0.59
3	Σ_u	1468	1468	398.07	0.00	0.00	0.00
4	Π_g	228i	228i	0.00	21.62	0.75	0.86
4	Π_g	228i	228i	0.00	21.62	0.75	0.86
5	Π_u	89	89	11.94	0.00	0.00	0.00
5	Π_u	89	89	11.94	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	2.025
C4	0.000	0.000	-2.025

	C1	C2	C3	C4
C1		1.3190	1.3658	2.6848
C2	1.3190		2.6848	1.3658
C3	1.3658	2.6848		4.0505
C4	2.6848	1.3658	4.0505

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

using model chemistry: B97D3/STO-3G

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	-150.075360
Energy at 298.15K
HF Energy	-150.075360
Nuclear repulsion energy	61.170987

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	2022	2022	0.00	19.37	0.37	0.54
2	Σ_g	907	907	0.00	41.08	0.32	0.48
3	Σ_u	1504	1504	487.22	0.00	0.00	0.00
4	Π_g	474	474	0.00	2.40	0.75	0.86
4	Π_g	310i	310i	0.00	11.07	0.75	0.86
5	Π_u	185	185	3.03	0.00	0.00	0.00
5	Π_u	21	21	14.54	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	0.000	-0.663
C3	0.000	0.000	2.027
C4	0.000	0.000	-2.027

	C1	C2	C3	C4
C1		1.3261	1.3637	2.6898
C2	1.3261		2.6898	1.3637
C3	1.3637	2.6898		4.0534
C4	2.6898	1.3637	4.0534

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	C	0.043
4	C	0.043

<r²>	68.280
(<r²>)^1/2	8.263

Number	Element	Mulliken
1	C	-0.048
2	C	-0.048
3	C	0.048
4	C	0.048

<r²>	68.356
(<r²>)^1/2	8.268

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

using model chemistry: B97D3/STO-3G

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)