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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	-152.058605
Energy at 298.15K
HF Energy	-152.058605
Nuclear repulsion energy	63.053794

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	2156	2066	0.00	64.00	0.51	0.67
2	Σ_g	947	908	0.00	108.00	0.30	0.47
3	Σ_u	1602	1535	324.98	0.00	0.00	0.00
4	Π_g	229	220	0.00	16.61	0.75	0.86
4	Π_g	229	220	0.00	16.61	0.75	0.86
5	Π_u	154	148	24.48	0.00	0.00	0.00
5	Π_u	154	148	24.48	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	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.2949	1.3178	2.6127
C2	1.2949		2.6127	1.3178
C3	1.3178	2.6127		3.9305
C4	2.6127	1.3178	3.9305

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-152.025433
Energy at 298.15K
HF Energy	-152.025433
Nuclear repulsion energy	62.964184

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	2158	2068	0.00	91.82	0.34	0.51
2	Σ_g	944	905	0.00	90.18	0.24	0.38
3	Σ_u	1613	1546	424.82	0.00	0.00	0.00
4	Π_g	392	376	0.00	0.21	0.75	0.86
4	Π_g	108i	103i	0.00	14.70	0.75	0.86
5	Π_u	193	185	6.73	0.00	0.00	0.00
5	Π_u	120	115	35.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.968
C4	0.000	0.000	-1.968

	C1	C2	C3	C4
C1		1.2996	1.3179	2.6176
C2	1.2996		2.6176	1.3179
C3	1.3179	2.6176		3.9355
C4	2.6176	1.3179	3.9355

Number	Element	Mulliken
1	C	0.773
2	C	0.773
3	C	-0.773
4	C	-0.773

<r²>	67.505
(<r²>)^1/2	8.216

Number	Element	Mulliken
1	C	0.746
2	C	0.746
3	C	-0.746
4	C	-0.746

<r²>	67.650
(<r²>)^1/2	8.225

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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)