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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	-151.954531
Energy at 298.15K
HF Energy	-151.803939
Nuclear repulsion energy	62.804940

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	2039	0.00	57.60	0.45	0.62
2	Σ_g	930	895	0.00	82.72	0.28	0.44
3	Σ_u	1575	1515	353.05	0.00	0.33	0.50
4	Π_g	157	151	0.00	8.59	0.75	0.86
4	Π_g	157	151	0.00	8.59	0.75	0.86
5	Π_u	147	141	22.81	0.00	0.75	0.86
5	Π_u	147	141	22.81	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	1.973
C4	0.000	0.000	-1.973

	C1	C2	C3	C4
C1		1.3027	1.3214	2.6241
C2	1.3027		2.6241	1.3214
C3	1.3214	2.6241		3.9455
C4	2.6241	1.3214	3.9455

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	-151.931371
Energy at 298.15K
HF Energy	-151.768774
Nuclear repulsion energy	62.615077

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	2097	2018	0.00	79.50	0.33	0.49
2	Σ_g	919	884	0.00	84.85	0.24	0.38
3	Σ_u	1578	1518	388.28	0.00	0.00	0.00
4	Π_g	333	320	0.00	0.08	0.75	0.86
4	Π_g	177i	171i	0.00	11.00	0.75	0.86
5	Π_u	187	180	6.90	0.00	0.75	0.86
5	Π_u	112	108	36.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
C2	0.000	0.000	-0.654
C3	0.000	0.000	1.979
C4	0.000	0.000	-1.979

	C1	C2	C3	C4
C1		1.3080	1.3246	2.6326
C2	1.3080		2.6326	1.3246
C3	1.3246	2.6326		3.9572
C4	2.6326	1.3246	3.9572

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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)