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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	-152.020989
Energy at 298.15K
HF Energy	-151.834954
Nuclear repulsion energy	63.553430

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	2131	2037	0.00	50.15	0.53	0.69
2	Σ_g	937	896	0.00	73.58	0.38	0.55
3	Σ_u	1588	1518	341.00	0.00	0.33	0.50
4	Π_g	405	387	0.00	5.00	0.75	0.86
4	Π_g	405	387	0.00	5.00	0.75	0.86
5	Π_u	179	171	25.26	0.00	0.75	0.86
5	Π_u	179	171	25.26	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.949
C4	0.000	0.000	-1.949

	C1	C2	C3	C4
C1		1.2878	1.3056	2.5934
C2	1.2878		2.5934	1.3056
C3	1.3056	2.5934		3.8990
C4	2.5934	1.3056	3.8990

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

using model chemistry: B2PLYP=FULL/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	-151.998006
Energy at 298.15K
HF Energy	-151.799946
Nuclear repulsion energy	63.368785

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	2110	2017	0.00	65.26	0.37	0.54
2	Σ_g	926	885	0.00	73.05	0.32	0.48
3	Σ_u	1591	1521	372.39	0.00	0.75	0.86
4	Π_g	489	468	0.00	4.05	0.75	0.86
4	Π_g	340	325	0.00	8.94	0.75	0.86
5	Π_u	213	204	8.30	0.00	0.75	0.86
5	Π_u	154	147	39.70	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	1.955
C4	0.000	0.000	-1.955

	C1	C2	C3	C4
C1		1.2929	1.3086	2.6015
C2	1.2929		2.6015	1.3086
C3	1.3086	2.6015		3.9101
C4	2.6015	1.3086	3.9101

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

using model chemistry: B2PLYP=FULL/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)