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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	-151.838666
Energy at 298.15K
HF Energy	-151.734876
Nuclear repulsion energy	62.609480

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	2119	2119	0.00	51.55	0.66	0.79
2	Σ_g	914	914	0.00	67.38	0.45	0.63
3	Σ_u	1517	1517	269.81	0.00	0.33	0.00
4	Π_g	91i	91i	0.00	4.50	0.75	0.86
4	Π_g	91i	91i	0.00	4.50	0.75	0.86
5	Π_u	125	125	20.20	0.00	0.00	0.00
5	Π_u	125	125	20.20	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.980
C4	0.000	0.000	-1.980

	C1	C2	C3	C4
C1		1.2980	1.3309	2.6289
C2	1.2980		2.6289	1.3309
C3	1.3309	2.6289		3.9597
C4	2.6289	1.3309	3.9597

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

using model chemistry: B2PLYP/6-31G

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	-151.816620
Energy at 298.15K
HF Energy	-151.702587
Nuclear repulsion energy	62.443416

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	37.06	0.41	0.59
2	Σ_g	904	904	0.00	67.32	0.34	0.51
3	Σ_u	1532	1532	325.69	0.00	0.60	0.75
4	Π_g	220	220	0.00	8.97	0.75	0.86
4	Π_g	15	15	0.00	63.45	0.75	0.86
5	Π_u	150	150	29.38	0.00	0.75	0.86
5	Π_u	137	137	5.55	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.3038	1.3330	2.6368
C2	1.3038		2.6368	1.3330
C3	1.3330	2.6368		3.9697
C4	2.6368	1.3330	3.9697

Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	C	0.145
4	C	0.145

<r²>	67.997
(<r²>)^1/2	8.246

Number	Element	Mulliken
1	C	-0.140
2	C	-0.140
3	C	0.140
4	C	0.140

<r²>	68.265
(<r²>)^1/2	8.262

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

using model chemistry: B2PLYP/6-31G

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)