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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	-151.639095
Energy at 298.15K
HF Energy	-151.213202
Nuclear repulsion energy	63.119042

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	2015	0.00	69.91	0.42	0.59
2	Σ_g	932	885	0.00	3.68	0.28	0.43
3	Σ_u	1558	1480	545.86	0.00	0.00	0.00
4	Π_g	379	360	0.00	3.38	0.75	0.86
4	Π_g	379	360	0.00	3.38	0.75	0.86
5	Π_u	177	168	15.16	0.00	0.75	0.86
5	Π_u	177	168	15.16	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963

	C1	C2	C3	C4
C1		1.2969	1.3144	2.6113
C2	1.2969		2.6113	1.3144
C3	1.3144	2.6113		3.9258
C4	2.6113	1.3144	3.9258

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

using model chemistry: MP2/6-311G*

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	-151.625526
Energy at 298.15K
HF Energy	-151.163473
Nuclear repulsion energy	62.778442

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	2081	1978	0.00	19.21	0.41	0.58
2	Σ_g	908	863	0.00	41.81	0.32	0.49
3	Σ_u	1554	1477	426.19	0.00	0.00	0.00
4	Π_g	379	361	0.00	3.61	0.75	0.86
4	Π_g	324	308	0.00	2.99	0.75	0.86
5	Π_u	201	191	5.93	0.00	0.75	0.00
5	Π_u	154	146	32.66	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.653
C2	0.000	0.000	-0.653
C3	0.000	0.000	1.973
C4	0.000	0.000	-1.973

	C1	C2	C3	C4
C1		1.3059	1.3204	2.6263
C2	1.3059		2.6263	1.3204
C3	1.3204	2.6263		3.9467
C4	2.6263	1.3204	3.9467

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

using model chemistry: MP2/6-311G*

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)