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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	-152.028293
Energy at 298.15K
HF Energy	-151.832162
Nuclear repulsion energy	63.554128

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	2124	2124	0.00	56.52	0.51	0.67
2	Σ_g	936	936	0.00	80.65	0.30	0.46
3	Σ_u	1586	1586	351.48	0.00	0.45	0.62
4	Π_g	400	400	0.00	10.59	0.75	0.86
4	Π_g	400	400	0.00	10.59	0.75	0.86
5	Π_u	178	178	25.11	0.00	0.75	0.86
5	Π_u	178	178	25.11	0.00	0.75	0.86

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		1.2880	1.3055	2.5934
C2	1.2880		2.5934	1.3055
C3	1.3055	2.5934		3.8989
C4	2.5934	1.3055	3.8989

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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	-152.005382
Energy at 298.15K
HF Energy	-151.797171
Nuclear repulsion energy	63.365695

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	2103	2103	0.00	80.07	0.35	0.52
2	Σ_g	925	925	0.00	81.77	0.24	0.39
3	Σ_u	1588	1588	381.47	0.00	0.75	0.86
4	Π_g	480	480	0.00	0.16	0.75	0.86
4	Π_g	321	321	0.00	12.45	0.75	0.86
5	Π_u	211	211	8.03	0.00	0.69	0.81
5	Π_u	150	150	39.28	0.00	0.75	0.86

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		1.2931	1.3086	2.6017
C2	1.2931		2.6017	1.3086
C3	1.3086	2.6017		3.9102
C4	2.6017	1.3086	3.9102

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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)