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 mPW1PW91/6-31G*

	hartrees
Energy at 0K	-155.945524
Energy at 298.15K	-155.950895
Nuclear repulsion energy	103.790172

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	3112	0.00
2	A_g	3195	3030	0.00
3	A_g	3180	3015	0.00
4	A_g	1754	1663	0.00
5	A_g	1499	1422	0.00
6	A_g	1334	1265	0.00
7	A_g	1250	1185	0.00
8	A_g	915	868	0.00
9	A_g	517	490	0.00
10	A_u	1070	1015	31.56
11	A_u	938	890	90.66
12	A_u	539	511	9.98
13	A_u	177	167	0.30
14	B_g	1010	957	0.00
15	B_g	942	893	0.00
16	B_g	787	747	0.00
17	B_u	3282	3112	26.47
18	B_u	3195	3030	7.04
19	B_u	3188	3023	29.17
20	B_u	1694	1607	13.68
21	B_u	1439	1365	4.26
22	B_u	1334	1265	1.94
23	B_u	1011	958	3.10
24	B_u	297	282	2.55

Unscaled Zero Point Vibrational Energy (zpe) 18913.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 17935.2 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 mPW1PW91/6-31G*

A	B	C
1.41339	0.14796	0.13394

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	0.000	-0.727
C3	1.106	1.478
C4	-1.106	-1.478
H5	-0.976	1.210
H6	0.976	-1.210
H7	1.061	2.562
H8	2.096	1.030
H9	-1.061	-2.562
H10	-2.096	-1.030

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4537	1.3374	2.4671	1.0891	2.1689	2.1194	2.1182	3.4553	2.7352
C2	1.4537		2.4671	1.3374	2.1689	1.0891	3.4553	2.7352	2.1194	2.1182
C3	1.3374	2.4671		3.6928	2.0997	2.6913	1.0844	1.0866	4.5844	4.0681
C4	2.4671	1.3374	3.6928		2.6913	2.0997	4.5844	4.0681	1.0844	1.0866
H5	1.0891	2.1689	2.0997	2.6913		3.1091	2.4446	3.0776	3.7725	2.5046
H6	2.1689	1.0891	2.6913	2.0997	3.1091		3.7725	2.5046	2.4446	3.0776
H7	2.1194	3.4553	1.0844	4.5844	2.4446	3.7725		1.8487	5.5452	4.7821
H8	2.1182	2.7352	1.0866	4.0681	3.0776	2.5046	1.8487		4.7821	4.6715
H9	3.4553	2.1194	4.5844	1.0844	3.7725	2.4446	5.5452	4.7821		1.8487
H10	2.7352	2.1182	4.0681	1.0866	2.5046	3.0776	4.7821	4.6715	1.8487

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	124.177	C1	C2	H6	116.335
C1	C3	H7	121.767	C1	C3	H8	121.470
C2	C1	C3	124.177	C2	C1	H5	116.335
C2	C4	H9	121.767	C2	C4	H10	121.470
C3	C1	H5	119.488	C4	C2	H6	119.488
H7	C3	H8	116.763	H9	C4	H10	116.763

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	C	-0.407
4	C	-0.407
5	H	0.163
6	H	0.163
7	H	0.174
8	H	0.170
9	H	0.174
10	H	0.170

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	-22.263	-0.063	0.000
y	-0.063	-22.397	0.000
z	0.000	0.000	-28.060

Traceless
	x	y	z
x	2.965	-0.063	0.000
y	-0.063	2.765	0.000
z	0.000	0.000	-5.730

Polar
3z²-r²	-11.460
x²-y²	0.134
xy	-0.063
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	93.510
(<r²>)^1/2	9.670

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-155.941521
Energy at 298.15K	-155.946854
HF Energy	-155.941521
Nuclear repulsion energy	104.910674

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3112	6.61
2	A	3199	3034	0.51
3	A	3186	3021	30.76
4	A	1722	1633	1.54
5	A	1490	1413	8.66
6	A	1361	1291	0.06
7	A	1082	1026	0.02
8	A	1029	976	1.53
9	A	946	897	5.20
10	A	904	857	0.70
11	A	764	725	3.69
12	A	272	258	0.00
13	A	166	158	0.12
14	B	3280	3111	19.14
15	B	3194	3029	7.25
16	B	3176	3011	10.15
17	B	1737	1647	2.42
18	B	1458	1383	1.71
19	B	1327	1259	0.25
20	B	1116	1058	6.72
21	B	1044	990	28.73
22	B	946	898	81.00
23	B	620	588	6.10
24	B	474	450	11.92

Unscaled Zero Point Vibrational Energy (zpe) 18887.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 17911.1 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 mPW1PW91/6-31G*

A	B	C
0.71823	0.18836	0.15258

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	0.726	0.553
C2	-0.099	-0.726	0.553
C3	-0.099	1.534	-0.492
C4	0.099	-1.534	-0.492
H5	0.414	1.164	1.499
H6	-0.414	-1.164	1.499
H7	0.087	2.601	-0.426
H8	-0.467	1.158	-1.442
H9	-0.087	-2.601	-0.426
H10	0.467	-1.158	-1.442

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4657	1.3359	2.4904	1.0891	2.1748	2.1153	2.1180	3.4733	2.7683
C2	1.4657		2.4904	1.3359	2.1748	1.0891	3.4733	2.7683	2.1153	2.1180
C3	1.3359	2.4904		3.0751	2.0895	3.3681	1.0848	1.0860	4.1359	2.9101
C4	2.4904	1.3359	3.0751		3.3681	2.0895	4.1359	2.9101	1.0848	1.0860
H5	1.0891	2.1748	2.0895	3.3681		2.4703	2.4250	3.0702	4.2582	3.7471
H6	2.1748	1.0891	3.3681	2.0895	2.4703		4.2582	3.7471	2.4250	3.0702
H7	2.1153	3.4733	1.0848	4.1359	2.4250	4.2582		1.8498	5.2050	3.9119
H8	2.1180	2.7683	1.0860	2.9101	3.0702	3.7471	1.8498		3.9119	2.4965
H9	3.4733	2.1153	4.1359	1.0848	4.2582	2.4250	5.2050	3.9119		1.8498
H10	2.7683	2.1180	2.9101	1.0860	3.7471	3.0702	3.9119	2.4965	1.8498

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	125.412	C1	C2	H6	115.921
C1	C3	H7	121.467	C1	C3	H8	121.633
C2	C1	C3	125.412	C2	C1	H5	115.921
C2	C4	H9	121.467	C2	C4	H10	121.633
C3	C1	H5	118.655	C4	C2	H6	118.655
H7	C3	H8	116.894	H9	C4	H10	116.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.384
4	C	-0.384
5	H	0.167
6	H	0.167
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172

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	0.112	0.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.448	0.705	0.000
y	0.705	-22.555	0.000
z	0.000	0.000	-22.487

Traceless
	x	y	z
x	-4.927	0.705	0.000
y	0.705	2.412	0.000
z	0.000	0.000	2.515

Polar
3z²-r²	5.030
x²-y²	-4.893
xy	0.705
xz	0.000
yz	0.000

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

	x	y	z
x	2.734	0.029	0.000
y	0.029	8.843	0.000
z	0.000	0.000	6.559

<r²> (average value of r²) Å²

<r²>	85.211
(<r²>)^1/2	9.231

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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