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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	-152.050246
Energy at 298.15K
HF Energy	-152.050246
Nuclear repulsion energy	63.360533

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	2133	2054	0.00	59.53	0.63	0.78
2	Σ_g	939	905	0.00	93.41	0.42	0.59
3	Σ_u	1589	1530	293.66	0.00	0.00	0.00
4	Π_g	330	318	0.00	13.24	0.75	0.86
4	Π_g	330	318	0.00	13.24	0.75	0.86
5	Π_u	164	158	23.71	0.00	0.00	0.00
5	Π_u	164	158	23.71	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.956
C4	0.000	0.000	-1.956

	C1	C2	C3	C4
C1		1.2884	1.3115	2.6000
C2	1.2884		2.6000	1.3115
C3	1.3115	2.6000		3.9115
C4	2.6000	1.3115	3.9115

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

using model chemistry: B3PW91/6-311G**

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	-152.018582
Energy at 298.15K
HF Energy	-152.018582
Nuclear repulsion energy	63.265414

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	2136	2057	0.00	71.48	0.43	0.60
2	Σ_g	936	902	0.00	77.43	0.34	0.51
3	Σ_u	1601	1542	378.90	0.00	0.00	0.00
4	Π_g	462	445	0.00	5.85	0.75	0.86
4	Π_g	249	240	0.00	12.17	0.75	0.86
5	Π_u	204	197	6.45	0.00	0.00	0.00
5	Π_u	137	132	34.67	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		1.2930	1.3119	2.6049
C2	1.2930		2.6049	1.3119
C3	1.3119	2.6049		3.9169
C4	2.6049	1.3119	3.9169

Number	Element	Mulliken
1	C	0.094
2	C	0.094
3	C	-0.094
4	C	-0.094

<r²>	66.790
(<r²>)^1/2	8.172

Number	Element	Mulliken
1	C	0.090
2	C	0.090
3	C	-0.090
4	C	-0.090

<r²>	66.935
(<r²>)^1/2	8.181

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

using model chemistry: B3PW91/6-311G**

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)