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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	-151.990960
Energy at 298.15K
HF Energy	-151.990960
Nuclear repulsion energy	62.667949

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	2056	2016	0.00	51.40	0.67	0.80
2	Σ_g	910	892	0.00	77.19	0.44	0.61
3	Σ_u	1547	1517	252.73	0.00	0.00	0.00
4	Π_g	292	286	0.00	17.60	0.75	0.86
4	Π_g	292	286	0.00	17.60	0.75	0.86
5	Π_u	155	152	25.16	0.00	0.00	0.00
5	Π_u	155	152	25.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977

	C1	C2	C3	C4
C1		1.3022	1.3263	2.6285
C2	1.3022		2.6285	1.3263
C3	1.3263	2.6285		3.9548
C4	2.6285	1.3263	3.9548

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

using model chemistry: B97D3/6-31G*

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	-151.960203
Energy at 298.15K
HF Energy	-151.960203
Nuclear repulsion energy	62.530527

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	2057	2016	0.00	58.62	0.43	0.61
2	Σ_g	905	887	0.00	69.09	0.35	0.52
3	Σ_u	1547	1516	319.93	0.00	0.00	0.00
4	Π_g	471	462	0.00	7.15	0.75	0.86
4	Π_g	35	34	0.00	15.04	0.75	0.86
5	Π_u	200	196	8.30	0.00	0.00	0.00
5	Π_u	120	117	35.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.653
C2	0.000	0.000	-0.653
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982

	C1	C2	C3	C4
C1		1.3065	1.3284	2.6349
C2	1.3065		2.6349	1.3284
C3	1.3284	2.6349		3.9632
C4	2.6349	1.3284	3.9632

Number	Element	Mulliken
1	C	0.133
2	C	0.133
3	C	-0.133
4	C	-0.133

<r²>	67.535
(<r²>)^1/2	8.218

Number	Element	Mulliken
1	C	0.127
2	C	0.127
3	C	-0.127
4	C	-0.127

<r²>	67.756
(<r²>)^1/2	8.231

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

using model chemistry: B97D3/6-31G*

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)