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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	-151.033118
Energy at 298.15K
HF Energy	-150.930637
Nuclear repulsion energy	62.970247

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	2120	2120	0.00	48.02	0.68	0.81
2	Σ_g	912	912	0.00	64.41	0.47	0.64
3	Σ_u	1498	1498	237.88	0.00	0.00	0.00
4	Π_g	229	229	0.00	6.09	0.75	0.86
4	Π_g	229	229	0.00	6.09	0.75	0.86
5	Π_u	132	132	16.80	0.00	0.00	0.00
5	Π_u	132	132	16.80	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	1.969
C4	0.000	0.000	-1.969

	C1	C2	C3	C4
C1		1.2872	1.3253	2.6125
C2	1.2872		2.6125	1.3253
C3	1.3253	2.6125		3.9378
C4	2.6125	1.3253	3.9378

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

using model chemistry: B2PLYP/3-21G*

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	-151.010983
Energy at 298.15K
HF Energy	-150.898695
Nuclear repulsion energy	62.810439

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	32.11	0.42	0.60
2	Σ_g	902	902	0.00	62.20	0.34	0.51
3	Σ_u	1514	1514	291.34	0.00	0.33	0.50
4	Π_g	377	377	0.00	8.81	0.75	0.86
4	Π_g	198	198	0.00	6.61	0.75	0.86
5	Π_u	159	159	3.95	0.00	0.00	0.00
5	Π_u	142	142	24.25	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	1.974
C4	0.000	0.000	-1.974

	C1	C2	C3	C4
C1		1.2929	1.3272	2.6201
C2	1.2929		2.6201	1.3272
C3	1.3272	2.6201		3.9473
C4	2.6201	1.3272	3.9473

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	C	0.162
4	C	0.162

<r²>	67.404
(<r²>)^1/2	8.210

Number	Element	Mulliken
1	C	-0.158
2	C	-0.158
3	C	0.158
4	C	0.158

<r²>	67.652
(<r²>)^1/2	8.225

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

using model chemistry: B2PLYP/3-21G*

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)