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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	-151.230782
Energy at 298.15K
HF Energy	-151.230782
Nuclear repulsion energy	64.243956

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	2323	2111	0.00	107.16	0.39	0.57
2	Σ_g	1008	916	0.00	311.83	0.30	0.46
3	Σ_u	1723	1566	176.31	0.00	0.00	0.00
4	Π_g	503	457	0.00	18.34	0.75	0.86
4	Π_g	503	457	0.00	18.34	0.75	0.86
5	Π_u	225	204	26.75	0.00	0.00	0.00
5	Π_u	225	204	26.75	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.635
C2	0.000	0.000	-0.635
C3	0.000	0.000	1.929
C4	0.000	0.000	-1.929

	C1	C2	C3	C4
C1		1.2709	1.2934	2.5643
C2	1.2709		2.5643	1.2934
C3	1.2934	2.5643		3.8577
C4	2.5643	1.2934	3.8577

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

using model chemistry: HF/6-311+G(3df,2p)

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	-151.181328
Energy at 298.15K
HF Energy	-151.181328
Nuclear repulsion energy	64.228426

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	2317	2105	0.00	90.62	0.28	0.44
2	Σ_g	1012	920	0.00	121.71	0.22	0.35
3	Σ_u	1716	1559	482.34	0.00	0.00	0.00
4	Π_g	545	496	0.00	1.62	0.75	0.86
4	Π_g	422	384	0.00	12.84	0.75	0.86
5	Π_u	231	210	5.28	0.00	0.00	0.00
5	Π_u	209	190	29.30	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.638
C2	0.000	0.000	-0.638
C3	0.000	0.000	1.929
C4	0.000	0.000	-1.929

	C1	C2	C3	C4
C1		1.2750	1.2914	2.5664
C2	1.2750		2.5664	1.2914
C3	1.2914	2.5664		3.8578
C4	2.5664	1.2914	3.8578

Number	Element	Mulliken
1	C	0.450
2	C	0.450
3	C	-0.450
4	C	-0.450

<r²>	65.842
(<r²>)^1/2	8.114

Number	Element	Mulliken
1	C	0.433
2	C	0.433
3	C	-0.433
4	C	-0.433

<r²>	65.730
(<r²>)^1/2	8.107

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

using model chemistry: HF/6-311+G(3df,2p)

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)