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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	-151.712193
Energy at 298.15K
HF Energy	-151.213394
Nuclear repulsion energy	63.180630

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	2127	2018	0.00	69.77	0.42	0.59
2	Σ_g	934	886	0.00	3.20	0.27	0.43
3	Σ_u	1563	1482	545.81	0.00	0.00	0.00
4	Π_g	401	381	0.00	3.48	0.75	0.86
4	Π_g	401	381	0.00	3.48	0.75	0.86
5	Π_u	181	172	15.24	0.00	0.75	0.86
5	Π_u	181	172	15.24	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	1.961
C4	0.000	0.000	-1.961

	C1	C2	C3	C4
C1		1.2956	1.3132	2.6088
C2	1.2956		2.6088	1.3132
C3	1.3132	2.6088		3.9219
C4	2.6088	1.3132	3.9219

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

using model chemistry: MP2=FULL/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	-151.698635
Energy at 298.15K
HF Energy	-151.163731
Nuclear repulsion energy	62.839936

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	2088	1981	0.00	19.69	0.41	0.58
2	Σ_g	910	864	0.00	41.93	0.32	0.49
3	Σ_u	1559	1479	426.48	0.00	0.33	0.50
4	Π_g	401	381	0.00	3.61	0.75	0.86
4	Π_g	349	331	0.00	3.03	0.75	0.86
5	Π_u	204	194	6.00	0.00	0.00	0.00
5	Π_u	158	150	32.84	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.971
C4	0.000	0.000	-1.971

	C1	C2	C3	C4
C1		1.3045	1.3191	2.6237
C2	1.3045		2.6237	1.3191
C3	1.3191	2.6237		3.9428
C4	2.6237	1.3191	3.9428

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

using model chemistry: MP2=FULL/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)