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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	-152.084581
Energy at 298.15K
HF Energy	-152.084581
Nuclear repulsion energy	63.644283

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	2151	2151	0.00	63.81	0.56	0.72
2	Σ_g	949	949	0.00	105.07	0.32	0.49
3	Σ_u	1604	1604	325.61	0.00	0.00	0.00
4	Π_g	398	398	0.00	21.59	0.75	0.86
4	Π_g	398	398	0.00	21.59	0.75	0.86
5	Π_u	177	177	26.60	0.00	0.00	0.00
5	Π_u	177	177	26.60	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.642
C2	0.000	0.000	-0.642
C3	0.000	0.000	1.947
C4	0.000	0.000	-1.947

	C1	C2	C3	C4
C1		1.2834	1.3053	2.5887
C2	1.2834		2.5887	1.3053
C3	1.3053	2.5887		3.8939
C4	2.5887	1.3053	3.8939

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-152.051468
Energy at 298.15K
HF Energy	-152.051468
Nuclear repulsion energy	63.555468

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	2152	2152	0.00	92.02	0.36	0.53
2	Σ_g	946	946	0.00	88.07	0.25	0.40
3	Σ_u	1614	1614	419.82	0.00	0.00	0.00
4	Π_g	498	498	0.00	0.29	0.75	0.86
4	Π_g	304	304	0.00	16.81	0.75	0.86
5	Π_u	211	211	7.57	0.00	0.00	0.00
5	Π_u	148	148	37.97	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	1.949
C4	0.000	0.000	-1.949

	C1	C2	C3	C4
C1		1.2879	1.3055	2.5934
C2	1.2879		2.5934	1.3055
C3	1.3055	2.5934		3.8988
C4	2.5934	1.3055	3.8988

Number	Element	Mulliken
1	C	0.598
2	C	0.598
3	C	-0.598
4	C	-0.598

<r²>	66.520
(<r²>)^1/2	8.156

Number	Element	Mulliken
1	C	0.596
2	C	0.596
3	C	-0.596
4	C	-0.596

<r²>	66.665
(<r²>)^1/2	8.165

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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)