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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	-152.150218
Energy at 298.15K
HF Energy	-152.150218
Nuclear repulsion energy	63.339025

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	2108	2032	0.00	58.79	0.65	0.79
2	Σ_g	933	899	0.00	97.99	0.42	0.59
3	Σ_u	1571	1514	305.07	0.00	0.00	0.00
4	Π_g	324	312	0.00	29.76	0.75	0.86
4	Π_g	324	312	0.00	29.76	0.75	0.86
5	Π_u	157	152	25.37	0.00	0.00	0.00
5	Π_u	157	152	25.37	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	1.956
C4	0.000	0.000	-1.956

	C1	C2	C3	C4
C1		1.2884	1.3123	2.6007
C2	1.2884		2.6007	1.3123
C3	1.3123	2.6007		3.9129
C4	2.6007	1.3123	3.9129

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

using model chemistry: TPSSh/TZVP

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	-152.116977
Energy at 298.15K
HF Energy	-152.116977
Nuclear repulsion energy	63.234017

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	2110	2033	0.00	86.91	0.41	0.58
2	Σ_g	928	894	0.00	81.90	0.32	0.49
3	Σ_u	1586	1528	377.46	0.00	0.00	0.00
4	Π_g	467	450	0.00	0.91	0.75	0.86
4	Π_g	231	222	0.00	19.04	0.75	0.86
5	Π_u	201	194	6.18	0.00	0.00	0.00
5	Π_u	130	125	36.83	0.00	0.00	0.00

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	1.959
C4	0.000	0.000	-1.959

	C1	C2	C3	C4
C1		1.2939	1.3124	2.6063
C2	1.2939		2.6063	1.3124
C3	1.3124	2.6063		3.9188
C4	2.6063	1.3124	3.9188

Number	Element	Mulliken
1	C	0.311
2	C	0.311
3	C	-0.311
4	C	-0.311

<r²>	66.995
(<r²>)^1/2	8.185

Number	Element	Mulliken
1	C	0.297
2	C	0.297
3	C	-0.297
4	C	-0.297

<r²>	67.177
(<r²>)^1/2	8.196

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

using model chemistry: TPSSh/TZVP

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)