CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-154.980359
Energy at 298.15K	-154.985956
HF Energy	-154.980359
Nuclear repulsion energy	104.549533

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3044	0.00
2	A_g	3294	2980	0.00
3	A_g	3278	2965	0.00
4	A_g	1859	1682	0.00
5	A_g	1593	1441	0.00
6	A_g	1418	1283	0.00
7	A_g	1312	1187	0.00
8	A_g	950	859	0.00
9	A_g	549	497	0.00
10	A_u	1150	1040	31.87
11	A_u	1067	966	107.49
12	A_u	585	529	15.33
13	A_u	173	156	0.63
14	B_g	1112	1006	0.00
15	B_g	1061	960	0.00
16	B_g	851	770	0.00
17	B_u	3366	3045	29.40
18	B_u	3298	2983	10.85
19	B_u	3282	2969	18.15
20	B_u	1781	1611	32.10
21	B_u	1525	1380	3.36
22	B_u	1425	1289	1.90
23	B_u	1080	977	2.11
24	B_u	319	289	3.89

Unscaled Zero Point Vibrational Energy (zpe) 19845.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17952.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
1.42757	0.14983	0.13559

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.326	0.656
C2	0.326	-0.656
C3	0.326	1.804
C4	-0.326	-1.804
H5	-1.402	0.656
H6	1.402	-0.656
H7	-0.194	2.742
H8	1.400	1.842
H9	0.194	-2.742
H10	-1.400	-1.842

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4642	1.3198	2.4592	1.0763	2.1691	2.0907	2.0938	3.4374	2.7184
C2	1.4642		2.4592	1.3198	2.1691	1.0763	3.4374	2.7184	2.0907	2.0938
C3	1.3198	2.4592		3.6655	2.0741	2.6847	1.0729	1.0749	4.5476	4.0329
C4	2.4592	1.3198	3.6655		2.6847	2.0741	4.5476	4.0329	1.0729	1.0749
H5	1.0763	2.1691	2.0741	2.6847		3.0957	2.4107	3.0424	3.7543	2.4975
H6	2.1691	1.0763	2.6847	2.0741	3.0957		3.7543	2.4975	2.4107	3.0424
H7	2.0907	3.4374	1.0729	4.5476	2.4107	3.7543		1.8308	5.4981	4.7397
H8	2.0938	2.7184	1.0749	4.0329	3.0424	2.4975	1.8308		4.7397	4.6264
H9	3.4374	2.0907	4.5476	1.0729	3.7543	2.4107	5.4981	4.7397		1.8308
H10	2.7184	2.0938	4.0329	1.0749	2.4975	3.0424	4.7397	4.6264	1.8308

picture of 1,3-Butadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.011	C1	C2	H6	116.431
C1	C3	H7	121.449	C1	C3	H8	121.598
C2	C1	C3	124.011	C2	C1	H5	116.431
C2	C4	H9	121.449	C2	C4	H10	121.598
C3	C1	H5	119.558	C4	C2	H6	119.558
H7	C3	H8	116.952	H9	C4	H10	116.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.498
2	C	0.498
3	C	-2.148
4	C	-2.148
5	H	0.500
6	H	0.500
7	H	0.486
8	H	0.664
9	H	0.486
10	H	0.664

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.969	0.215	0.000
y	0.215	-23.354	0.000
z	0.000	0.000	-29.483

Traceless
	x	y	z
x	3.450	0.215	0.000
y	0.215	2.872	0.000
z	0.000	0.000	-6.322

Polar
3z²-r²	-12.643
x²-y²	0.385
xy	0.215
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.913	1.745	0.000
y	1.745	12.176	0.000
z	0.000	0.000	5.439

<r²> (average value of r²) Å²

<r²>	93.128
(<r²>)^1/2	9.650

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-154.974960
Energy at 298.15K	-154.980538
HF Energy	-154.974960
Nuclear repulsion energy	105.538335

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3046	6.24
2	A	3297	2983	5.61
3	A	3281	2968	22.34
4	A	1825	1651	1.99
5	A	1582	1431	12.29
6	A	1443	1306	0.04
7	A	1155	1044	0.14
8	A	1112	1006	1.15
9	A	1073	971	15.25
10	A	933	844	0.23
11	A	823	745	5.97
12	A	299	271	0.00
13	A	173	157	0.18
14	B	3366	3045	21.17
15	B	3287	2974	11.65
16	B	3274	2961	4.55
17	B	1826	1652	12.93
18	B	1554	1406	1.04
19	B	1414	1279	1.05
20	B	1194	1080	4.71
21	B	1132	1024	21.15
22	B	1077	975	95.93
23	B	678	614	12.60
24	B	497	449	16.87

Unscaled Zero Point Vibrational Energy (zpe) 19831.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17939.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.74918	0.18587	0.15382

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	0.727	0.533
C2	-0.121	-0.727	0.533
C3	-0.121	1.543	-0.475
C4	0.121	-1.543	-0.475
H5	0.508	1.136	1.451
H6	-0.508	-1.136	1.451
H7	0.093	2.592	-0.402
H8	-0.550	1.193	-1.395
H9	-0.093	-2.592	-0.402
H10	0.550	-1.193	-1.395

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4749	1.3183	2.4837	1.0768	2.1707	2.0860	2.0937	3.4553	2.7549
C2	1.4749		2.4837	1.3183	2.1707	1.0768	3.4553	2.7549	2.0860	2.0937
C3	1.3183	2.4837		3.0951	2.0659	3.3217	1.0734	1.0741	4.1356	2.9637
C4	2.4837	1.3183	3.0951		3.3217	2.0659	4.1356	2.9637	1.0734	1.0741
H5	1.0768	2.1707	2.0659	3.3217		2.4893	2.3926	3.0367	4.2065	3.6779
H6	2.1707	1.0768	3.3217	2.0659	2.4893		4.2065	3.6779	2.3926	3.0367
H7	2.0860	3.4553	1.0734	4.1356	2.3926	4.2065		1.8321	5.1875	3.9399
H8	2.0937	2.7549	1.0741	2.9637	3.0367	3.6779	1.8321		3.9399	2.6277
H9	3.4553	2.0860	4.1356	1.0734	4.2065	2.3926	5.1875	3.9399		1.8321
H10	2.7549	2.0937	2.9637	1.0741	3.6779	3.0367	3.9399	2.6277	1.8321

picture of 1,3-Butadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.447	C1	C2	H6	115.685
C1	C3	H7	121.084	C1	C3	H8	121.795
C2	C1	C3	125.447	C2	C1	H5	115.685
C2	C4	H9	121.084	C2	C4	H10	121.795
C3	C1	H5	118.855	C4	C2	H6	118.855
H7	C3	H8	117.117	H9	C4	H10	117.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.492
2	C	0.492
3	C	-1.993
4	C	-1.993
5	H	0.400
6	H	0.400
7	H	0.422
8	H	0.680
9	H	0.422
10	H	0.680

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.464	0.788	0.000
y	0.788	-23.768	0.000
z	0.000	0.000	-23.458

Traceless
	x	y	z
x	-4.851	0.788	0.000
y	0.788	2.193	0.000
z	0.000	0.000	2.658

Polar
3z²-r²	5.316
x²-y²	-4.696
xy	0.788
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.578	-0.296	0.000
y	-0.296	9.635	0.000
z	0.000	0.000	7.544

<r²> (average value of r²) Å²

<r²>	85.563
(<r²>)^1/2	9.250

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)