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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	-149.925728
Energy at 298.15K
HF Energy	-149.845227
Nuclear repulsion energy	61.862911

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	2089	2089	0.00	20.31	0.59	0.74
2	Σ_g	941	941	0.00	35.19	0.42	0.59
3	Σ_u	1512	1512	431.89	0.00	0.00	0.00
4	Π_g	282	282	0.00	9.14	0.75	0.86
4	Π_g	282	282	0.00	9.14	0.75	0.86
5	Π_u	136	136	13.50	0.00	0.00	0.00
5	Π_u	136	136	13.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.655
C2	0.000	0.000	-0.655
C3	0.000	0.000	2.004
C4	0.000	0.000	-2.004

	C1	C2	C3	C4
C1		1.3099	1.3493	2.6591
C2	1.3099		2.6591	1.3493
C3	1.3493	2.6591		4.0084
C4	2.6591	1.3493	4.0084

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-149.902910
Energy at 298.15K
HF Energy	-149.809867
Nuclear repulsion energy	61.704738

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	2081	2081	0.00	8.98	0.36	0.53
2	Σ_g	929	929	0.00	36.85	0.31	0.47
3	Σ_u	1549	1549	504.87	0.00	0.75	0.86
4	Π_g	504	504	0.00	2.37	0.75	0.86
4	Π_g	260	260	0.00	7.46	0.75	0.86
5	Π_u	202	202	3.82	0.00	0.00	0.00
5	Π_u	124	124	16.58	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
C2	0.000	0.000	-0.659
C3	0.000	0.000	2.009
C4	0.000	0.000	-2.009

	C1	C2	C3	C4
C1		1.3178	1.3499	2.6677
C2	1.3178		2.6677	1.3499
C3	1.3499	2.6677		4.0176
C4	2.6677	1.3499	4.0176

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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)