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 B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-156.012122
Energy at 298.15K	-156.017529
Nuclear repulsion energy	103.307089

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3142	0.00
2	A_g	3147	3054	0.00
3	A_g	3137	3044	0.00
4	A_g	1703	1653	0.00
5	A_g	1464	1421	0.00
6	A_g	1307	1269	0.00
7	A_g	1223	1187	0.00
8	A_g	899	872	0.00
9	A_g	518	503	0.00
10	A_u	1046	1015	34.05
11	A_u	949	921	84.62
12	A_u	539	523	12.54
13	A_u	181	176	0.65
14	B_g	998	968	0.00
15	B_g	947	919	0.00
16	B_g	779	756	0.00
17	B_u	3238	3142	22.44
18	B_u	3151	3057	12.69
19	B_u	3143	3050	16.45
20	B_u	1648	1599	23.56
21	B_u	1404	1362	4.13
22	B_u	1312	1273	2.25
23	B_u	995	965	1.73
24	B_u	302	293	2.80

Unscaled Zero Point Vibrational Energy (zpe) 18633.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 18081.8 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 B3LYP/aug-cc-pVDZ

A	B	C
1.40179	0.14654	0.13267

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.730
C2	0.000	-0.730
C3	1.111	1.487
C4	-1.111	-1.487
H5	-0.980	1.216
H6	0.980	-1.216
H7	1.060	2.575
H8	2.105	1.037
H9	-1.060	-2.575
H10	-2.105	-1.037

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4590	1.3441	2.4789	1.0946	2.1788	2.1281	2.1277	3.4703	2.7483
C2	1.4590		2.4789	1.3441	2.1788	1.0946	3.4703	2.7483	2.1281	2.1277
C3	1.3441	2.4789		3.7113	2.1084	2.7061	1.0896	1.0917	4.6051	4.0879
C4	2.4789	1.3441	3.7113		2.7061	2.1084	4.6051	4.0879	1.0896	1.0917
H5	1.0946	2.1788	2.1084	2.7061		3.1245	2.4511	3.0910	3.7922	2.5185
H6	2.1788	1.0946	2.7061	2.1084	3.1245		3.7922	2.5185	2.4511	3.0910
H7	2.1281	3.4703	1.0896	4.6051	2.4511	3.7922		1.8598	5.5691	4.8025
H8	2.1277	2.7483	1.0917	4.0879	3.0910	2.5185	1.8598		4.8025	4.6938
H9	3.4703	2.1281	4.6051	1.0896	3.7922	2.4511	5.5691	4.8025		1.8598
H10	2.7483	2.1277	4.0879	1.0917	2.5185	3.0910	4.8025	4.6938	1.8598

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	124.285	C1	C2	H6	116.405
C1	C3	H7	121.607	C1	C3	H8	121.393
C2	C1	C3	124.285	C2	C1	H5	116.405
C2	C4	H9	121.607	C2	C4	H10	121.393
C3	C1	H5	119.310	C4	C2	H6	119.310
H7	C3	H8	117.000	H9	C4	H10	117.000

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-156.006275
Energy at 298.15K	-156.011598
HF Energy	-156.006275
Nuclear repulsion energy	104.338976

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3143	5.60
2	A	3154	3060	5.41
3	A	3143	3050	21.39
4	A	1673	1624	2.33
5	A	1455	1412	10.00
6	A	1338	1298	0.05
7	A	1065	1034	0.03
8	A	1007	978	1.95
9	A	950	922	6.64
10	A	885	859	0.61
11	A	752	729	2.94
12	A	274	266	0.01
13	A	152	148	0.28
14	B	3237	3141	15.38
15	B	3145	3052	5.63
16	B	3136	3043	7.09
17	B	1689	1639	7.31
18	B	1426	1384	2.19
19	B	1306	1267	0.26
20	B	1099	1067	4.64
21	B	1019	989	29.08
22	B	951	923	76.03
23	B	614	595	9.19
24	B	471	457	15.54

Unscaled Zero Point Vibrational Energy (zpe) 18589.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 18039.4 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 B3LYP/aug-cc-pVDZ

A	B	C
0.71687	0.18536	0.15034

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	0.729	0.553
C2	-0.096	-0.729	0.553
C3	-0.096	1.549	-0.493
C4	0.096	-1.549	-0.493
H5	0.401	1.167	1.508
H6	-0.401	-1.167	1.508
H7	0.085	2.621	-0.409
H8	-0.454	1.180	-1.455
H9	-0.085	-2.621	-0.409
H10	0.454	-1.180	-1.455

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4709	1.3426	2.5068	1.0946	2.1810	2.1221	2.1303	3.4899	2.7941
C2	1.4709		2.5068	1.3426	2.1810	1.0946	3.4899	2.7941	2.1221	2.1303
C3	1.3426	2.5068		3.1041	2.0970	3.3878	1.0899	1.0911	4.1706	2.9458
C4	2.5068	1.3426	3.1041		3.3878	2.0970	4.1706	2.9458	1.0899	1.0911
H5	1.0946	2.1810	2.0970	3.3878		2.4687	2.4268	3.0845	4.2734	3.7811
H6	2.1810	1.0946	3.3878	2.0970	2.4687		4.2734	3.7811	2.4268	3.0845
H7	2.1221	3.4899	1.0899	4.1706	2.4268	4.2734		1.8599	5.2440	3.9594
H8	2.1303	2.7941	1.0911	2.9458	3.0845	3.7811	1.8599		3.9594	2.5293
H9	3.4899	2.1221	4.1706	1.0899	4.2734	2.4268	5.2440	3.9594		1.8599
H10	2.7941	2.1303	2.9458	1.0911	3.7811	3.0845	3.9594	2.5293	1.8599

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	125.938	C1	C2	H6	115.672
C1	C3	H7	121.130	C1	C3	H8	121.830
C2	C1	C3	125.938	C2	C1	H5	115.672
C2	C4	H9	121.130	C2	C4	H10	121.830
C3	C1	H5	118.376	C4	C2	H6	118.376
H7	C3	H8	117.031	H9	C4	H10	117.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.129
2	C	1.129
3	C	0.693
4	C	0.693
5	H	-0.677
6	H	-0.677
7	H	-0.547
8	H	-0.598
9	H	-0.547
10	H	-0.598

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	0.102	0.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.590	0.651	0.000
y	0.651	-23.973	0.000
z	0.000	0.000	-23.623

Traceless
	x	y	z
x	-4.792	0.651	0.000
y	0.651	2.134	0.000
z	0.000	0.000	2.658

Polar
3z²-r²	5.317
x²-y²	-4.617
xy	0.651
xz	0.000
yz	0.000

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

	x	y	z
x	5.651	-0.128	0.000
y	-0.128	10.612	0.000
z	0.000	0.000	7.957

<r²> (average value of r²) Å²

<r²>	86.958
(<r²>)^1/2	9.325

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

using model chemistry: B3LYP/aug-cc-pVDZ

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: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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