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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	-151.727897
Energy at 298.15K
HF Energy	-151.233305
Nuclear repulsion energy	63.383611

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	2118	2018	0.00	70.58	0.35	0.52
2	Σ_g	934	890	0.00	3.56	0.73	0.84
3	Σ_u	1559	1486	643.67	0.00	0.33	0.50
4	Π_g	373	355	0.00	0.66	0.75	0.86
4	Π_g	373	355	0.00	0.66	0.75	0.86
5	Π_u	166	158	17.52	0.00	0.75	0.86
5	Π_u	166	158	17.52	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	1.955
C4	0.000	0.000	-1.955

	C1	C2	C3	C4
C1		1.2930	1.3080	2.6010
C2	1.2930		2.6010	1.3080
C3	1.3080	2.6010		3.9091
C4	2.6010	1.3080	3.9091

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

using model chemistry: MP2/aug-cc-pVTZ

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	-151.716942
Energy at 298.15K
HF Energy	-151.182678
Nuclear repulsion energy	63.021677

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	2075	1978	0.00	37.16	0.25	0.40
2	Σ_g	908	866	0.00	55.56	0.19	0.33
3	Σ_u	1552	1479	467.97	0.00	0.33	0.50
4	Π_g	429	408	0.00	0.03	0.75	0.86
4	Π_g	308	293	0.00	6.96	0.75	0.86
5	Π_u	197	187	7.34	0.00	0.74	0.85
5	Π_u	134	128	37.19	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.966
C4	0.000	0.000	-1.966

	C1	C2	C3	C4
C1		1.3017	1.3148	2.6165
C2	1.3017		2.6165	1.3148
C3	1.3148	2.6165		3.9313
C4	2.6165	1.3148	3.9313

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

using model chemistry: MP2/aug-cc-pVTZ

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)