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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	-152.018343
Energy at 298.15K
HF Energy	-152.018343
Nuclear repulsion energy	63.125828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2140	2047	0.00
2	Σ_g	945	904	0.00
3	Σ_u	1596	1527	266.48
4	Π_g	364	348	0.00
4	Π_g	364	348	0.00
5	Π_u	174	167	24.49
5	Π_u	174	167	24.49

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	1.963
C4	0.000	0.000	-1.963

	C1	C2	C3	C4
C1		1.2932	1.3164	2.6096
C2	1.2932		2.6096	1.3164
C3	1.3164	2.6096		3.9261
C4	2.6096	1.3164	3.9261

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

using model chemistry: B3PW91/6-31G*

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	-151.986395
Energy at 298.15K
HF Energy	-151.986395
Nuclear repulsion energy	63.036800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2145	2052	0.00
2	Σ_g	942	901	0.00
3	Σ_u	1611	1542	355.73
4	Π_g	486	465	0.00
4	Π_g	293	280	0.00
5	Π_u	208	199	7.97
5	Π_u	156	150	34.01

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	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.2981	1.3164	2.6146
C2	1.2981		2.6146	1.3164
C3	1.3164	2.6146		3.9310
C4	2.6146	1.3164	3.9310

Number	Element	Mulliken
1	C	0.109
2	C	0.109
3	C	-0.109
4	C	-0.109

<r²>	66.792
(<r²>)^1/2	8.173

Number	Element	Mulliken
1	C	0.108
2	C	0.108
3	C	-0.108
4	C	-0.108

<r²>	66.913
(<r²>)^1/2	8.180

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

using model chemistry: B3PW91/6-31G*

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)