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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	-151.643221
Energy at 298.15K
HF Energy	-151.190314
Nuclear repulsion energy	63.067735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2165	2021	0.00
2	Σ_g	951	888	0.00
3	Σ_u	1612	1505	295.70
4	Π_g	235	220	0.00
4	Π_g	235	220	0.00
5	Π_u	158	147	17.77
5	Π_u	158	147	17.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.2956	1.3169	2.6125
C2	1.2956		2.6125	1.3169
C3	1.3169	2.6125		3.9294
C4	2.6125	1.3169	3.9294

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

using model chemistry: CCSD/6-31+G**

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	-151.625983
Energy at 298.15K
HF Energy	-151.142122
Nuclear repulsion energy	62.825566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2113	1973	0.00
2	Σ_g	936	874	0.00
3	Σ_u	1599	1493	410.62
4	Π_g	310	290	0.00
4	Π_g	220	205	0.00
5	Π_u	176	165	3.47
5	Π_u	154	143	26.04

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	1.972
C4	0.000	0.000	-1.972

	C1	C2	C3	C4
C1		1.3038	1.3201	2.6239
C2	1.3038		2.6239	1.3201
C3	1.3201	2.6239		3.9439
C4	2.6239	1.3201	3.9439

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

using model chemistry: CCSD/6-31+G**

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)