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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	-151.969056
Energy at 298.15K
HF Energy	-151.797293
Nuclear repulsion energy	63.411732

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	2143	2143	0.00	44.22	0.52	0.69
2	Σ_g	939	939	0.00	64.84	0.36	0.53
3	Σ_u	1592	1592	299.18	0.00	0.33	0.50
4	Π_g	384	384	0.00	3.63	0.75	0.86
4	Π_g	384	384	0.00	3.63	0.75	0.86
5	Π_u	182	182	25.07	0.00	0.75	0.86
5	Π_u	182	182	25.07	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	1.954
C4	0.000	0.000	-1.954

	C1	C2	C3	C4
C1		1.2891	1.3094	2.5986
C2	1.2891		2.5986	1.3094
C3	1.3094	2.5986		3.9080
C4	2.5986	1.3094	3.9080

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	-151.945600
Energy at 298.15K
HF Energy	-151.761604
Nuclear repulsion energy	63.237673

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	2124	2124	0.00	46.43	0.39	0.56
2	Σ_g	928	928	0.00	63.90	0.31	0.47
3	Σ_u	1599	1599	343.44	0.00	0.72	0.84
4	Π_g	473	473	0.00	3.77	0.75	0.86
4	Π_g	315	315	0.00	7.67	0.75	0.86
5	Π_u	215	215	9.73	0.00	0.75	0.86
5	Π_u	155	155	37.41	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.647
C2	0.000	0.000	-0.647
C3	0.000	0.000	1.959
C4	0.000	0.000	-1.959

	C1	C2	C3	C4
C1		1.2945	1.3119	2.6065
C2	1.2945		2.6065	1.3119
C3	1.3119	2.6065		3.9184
C4	2.6065	1.3119	3.9184

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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)