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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	-152.063015
Energy at 298.15K
HF Energy	-152.063015
Nuclear repulsion energy	63.553589

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	2132	2041	0.00	63.94	0.58	0.73
2	Σ_g	942	902	0.00	100.49	0.33	0.49
3	Σ_u	1591	1523	325.74	0.00	0.00	0.00
4	Π_g	385	368	0.00	22.97	0.75	0.86
4	Π_g	385	368	0.00	22.97	0.75	0.86
5	Π_u	173	166	26.86	0.00	0.00	0.00
5	Π_u	173	166	26.86	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.950
C4	0.000	0.000	-1.950

	C1	C2	C3	C4
C1		1.2853	1.3071	2.5924
C2	1.2853		2.5924	1.3071
C3	1.3071	2.5924		3.8995
C4	2.5924	1.3071	3.8995

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

using model chemistry: B3PW91/6-311+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	-152.031183
Energy at 298.15K
HF Energy	-152.031183
Nuclear repulsion energy	63.460718

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	2134	2043	0.00	92.55	0.37	0.54
2	Σ_g	938	898	0.00	86.77	0.25	0.40
3	Σ_u	1602	1533	408.51	0.00	0.00	0.00
4	Π_g	493	472	0.00	0.27	0.75	0.86
4	Π_g	281	269	0.00	18.83	0.75	0.86
5	Π_u	210	201	7.82	0.00	0.00	0.00
5	Π_u	142	136	38.88	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.952
C4	0.000	0.000	-1.952

	C1	C2	C3	C4
C1		1.2897	1.3075	2.5972
C2	1.2897		2.5972	1.3075
C3	1.3075	2.5972		3.9047
C4	2.5972	1.3075	3.9047

Number	Element	Mulliken
1	C	0.549
2	C	0.549
3	C	-0.549
4	C	-0.549

<r²>	66.662
(<r²>)^1/2	8.165

Number	Element	Mulliken
1	C	0.541
2	C	0.541
3	C	-0.541
4	C	-0.541

<r²>	66.819
(<r²>)^1/2	8.174

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

using model chemistry: B3PW91/6-311+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)