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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	-151.969224
Energy at 298.15K
HF Energy	-151.817929
Nuclear repulsion energy	63.276190

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	2120	2120	0.00	50.18	0.57	0.73
2	Σ_g	931	931	0.00	71.71	0.40	0.57
3	Σ_u	1578	1578	311.23	0.00	0.33	0.50
4	Π_g	345	345	0.00	3.61	0.75	0.86
4	Π_g	345	345	0.00	3.61	0.75	0.86
5	Π_u	172	172	21.94	0.00	0.75	0.86
5	Π_u	172	172	21.94	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.646
C2	0.000	0.000	-0.646
C3	0.000	0.000	1.958
C4	0.000	0.000	-1.958

	C1	C2	C3	C4
C1		1.2924	1.3119	2.6043
C2	1.2924		2.6043	1.3119
C3	1.3119	2.6043		3.9163
C4	2.6043	1.3119	3.9163

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

using model chemistry: B2PLYP/6-311G**

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	-151.945895
Energy at 298.15K
HF Energy	-151.783104
Nuclear repulsion energy	63.088292

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	2100	2100	0.00	57.00	0.41	0.58
2	Σ_g	920	920	0.00	70.48	0.33	0.50
3	Σ_u	1583	1583	351.97	0.00	0.75	0.86
4	Π_g	427	427	0.00	33.47	0.75	0.86
4	Π_g	293	293	0.00	6.77	0.75	0.86
5	Π_u	204	204	6.74	0.00	0.74	0.85
5	Π_u	150	150	34.94	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964

	C1	C2	C3	C4
C1		1.2980	1.3148	2.6128
C2	1.2980		2.6128	1.3148
C3	1.3148	2.6128		3.9276
C4	2.6128	1.3148	3.9276

Number	Element	Mulliken
1	C	0.063
2	C	0.063
3	C	-0.063
4	C	-0.063

<r²>	67.062
(<r²>)^1/2	8.189

Number	Element	Mulliken
1	C	0.067
2	C	0.067
3	C	-0.067
4	C	-0.067

<r²>	67.392
(<r²>)^1/2	8.209

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

using model chemistry: B2PLYP/6-311G**

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)