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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	-151.669156
Energy at 298.15K
HF Energy	-151.199638
Nuclear repulsion energy	63.390842

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	2150	2031	0.00	66.63	0.39	0.56
2	Σ_g	946	893	0.00	0.39	0.56	0.72
3	Σ_u	1579	1491	534.64	0.00	0.33	0.50
4	Π_g	394	372	0.00	2.40	0.75	0.86
4	Π_g	394	372	0.00	2.40	0.75	0.86
5	Π_u	179	169	18.46	0.00	0.75	0.86
5	Π_u	179	169	18.46	0.00	0.75	0.86

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	1.954
C4	0.000	0.000	-1.954

	C1	C2	C3	C4
C1		1.2911	1.3089	2.6000
C2	1.2911		2.6000	1.3089
C3	1.3089	2.6000		3.9090
C4	2.6000	1.3089	3.9090

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

using model chemistry: MP2/6-31G(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	-151.656938
Energy at 298.15K
HF Energy	-151.148280
Nuclear repulsion energy	63.038550

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	2108	1991	0.00	17.59	0.38	0.55
2	Σ_g	919	868	0.00	40.64	0.30	0.46
3	Σ_u	1574	1487	420.28	0.00	0.33	0.50
4	Π_g	443	419	0.00	2.65	0.75	0.86
4	Π_g	329	311	0.00	4.00	0.75	0.86
5	Π_u	207	196	8.94	0.00	0.75	0.86
5	Π_u	148	140	35.73	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.3003	1.3151	2.6153
C2	1.3003		2.6153	1.3151
C3	1.3151	2.6153		3.9304
C4	2.6153	1.3151	3.9304

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

using model chemistry: MP2/6-31G(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)