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/Def2TZVPP

	hartrees
Energy at 0K	-156.060263
Energy at 298.15K	-156.065660
HF Energy	-156.060263
Nuclear repulsion energy	103.979160

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3106	0.00
2	A_g	3141	3024	0.00
3	A_g	3128	3011	0.00
4	A_g	1705	1641	0.00
5	A_g	1480	1424	0.00
6	A_g	1319	1269	0.00
7	A_g	1231	1185	0.00
8	A_g	902	868	0.00
9	A_g	520	500	0.00
10	A_u	1061	1021	33.62
11	A_u	946	911	84.91
12	A_u	544	524	12.57
13	A_u	177	171	0.61
14	B_g	1008	970	0.00
15	B_g	947	911	0.00
16	B_g	784	755	0.00
17	B_u	3227	3106	22.32
18	B_u	3141	3023	7.04
19	B_u	3138	3021	23.33
20	B_u	1654	1592	21.66
21	B_u	1420	1367	3.84
22	B_u	1325	1275	2.22
23	B_u	1009	971	1.87
24	B_u	298	286	2.82

Unscaled Zero Point Vibrational Energy (zpe) 18663.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17965.9 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/Def2TZVPP

A	B	C
1.42213	0.14828	0.13428

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.336	0.640
C2	0.336	-0.640
C3	0.336	1.804
C4	-0.336	-1.804
H5	-1.408	0.654
H6	1.408	-0.654
H7	-0.189	2.740
H8	1.411	1.808
H9	0.189	-2.740
H10	-1.411	-1.808

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4462	1.3438	2.4442	1.0724	2.1723	2.1045	2.1012	3.4204	2.6739
C2	1.4462		2.4442	1.3438	2.1723	1.0724	3.4204	2.6739	2.1045	2.1012
C3	1.3438	2.4442		3.6699	2.0892	2.6819	1.0729	1.0746	4.5459	4.0123
C4	2.4442	1.3438	3.6699		2.6819	2.0892	4.5459	4.0123	1.0729	1.0746
H5	1.0724	2.1723	2.0892	2.6819		3.1059	2.4157	3.0460	3.7510	2.4624
H6	2.1723	1.0724	2.6819	2.0892	3.1059		3.7510	2.4624	2.4157	3.0460
H7	2.1045	3.4204	1.0729	4.5459	2.4157	3.7510		1.8510	5.4922	4.7090
H8	2.1012	2.6739	1.0746	4.0123	3.0460	2.4624	1.8510		4.7090	4.5867
H9	3.4204	2.1045	4.5459	1.0729	3.7510	2.4157	5.4922	4.7090		1.8510
H10	2.6739	2.1012	4.0123	1.0746	2.4624	3.0460	4.7090	4.5867	1.8510

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	122.295	C1	C2	H6	118.441
C1	C3	H7	120.688	C1	C3	H8	120.240
C2	C1	C3	122.295	C2	C1	H5	118.441
C2	C4	H9	120.688	C2	C4	H10	120.240
C3	C1	H5	119.264	C4	C2	H6	119.264
H7	C3	H8	119.072	H9	C4	H10	119.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	-0.068
3	C	-0.220
4	C	-0.220
5	H	0.093
6	H	0.093
7	H	0.106
8	H	0.089
9	H	0.106
10	H	0.089

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	-23.199	0.008	0.000
y	0.008	-23.553	0.000
z	0.000	0.000	-28.965

Traceless
	x	y	z
x	3.060	0.008	0.000
y	0.008	2.528	0.000
z	0.000	0.000	-5.589

Polar
3z²-r²	-11.177
x²-y²	0.355
xy	0.008
xz	0.000
yz	0.000

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

	x	y	z
x	6.800	1.589	0.000
y	1.589	12.381	0.000
z	0.000	0.000	4.629

<r²> (average value of r²) Å²

<r²>	93.910
(<r²>)^1/2	9.691

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-156.054519
Energy at 298.15K	-156.059862
HF Energy	-156.054519
Nuclear repulsion energy	105.010200

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3106	5.50
2	A	3146	3029	0.50
3	A	3137	3020	26.24
4	A	1673	1611	2.75
5	A	1470	1415	9.69
6	A	1349	1298	0.05
7	A	1073	1032	0.00
8	A	1023	984	1.76
9	A	953	917	6.48
10	A	886	853	0.62
11	A	759	730	3.36
12	A	276	266	0.00
13	A	159	153	0.22
14	B	3225	3105	15.46
15	B	3141	3024	4.77
16	B	3126	3009	8.11
17	B	1696	1633	5.90
18	B	1445	1391	2.03
19	B	1317	1267	0.27
20	B	1113	1071	4.80
21	B	1035	996	27.22
22	B	954	919	78.45
23	B	621	598	8.87
24	B	474	456	15.14

Unscaled Zero Point Vibrational Energy (zpe) 18638.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17941.6 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/Def2TZVPP

A	B	C
0.72844	0.18717	0.15216

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.726	0.544
C2	-0.112	-0.726	0.544
C3	-0.112	1.541	-0.484
C4	0.112	-1.541	-0.484
H5	0.470	1.146	1.480
H6	-0.470	-1.146	1.480
H7	0.089	2.602	-0.418
H8	-0.517	1.178	-1.421
H9	-0.089	-2.602	-0.418
H10	0.517	-1.178	-1.421

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4698	1.3316	2.4901	1.0861	2.1726	2.1082	2.1125	3.4705	2.7665
C2	1.4698		2.4901	1.3316	2.1726	1.0861	3.4705	2.7665	2.1082	2.1125
C3	1.3316	2.4901		3.0909	2.0867	3.3481	1.0819	1.0829	4.1442	2.9446
C4	2.4901	1.3316	3.0909		3.3481	2.0867	4.1442	2.9446	1.0819	1.0829
H5	1.0861	2.1726	2.0867	3.3481		2.4772	2.4219	3.0644	4.2382	3.7177
H6	2.1726	1.0861	3.3481	2.0867	2.4772		4.2382	3.7177	2.4219	3.0644
H7	2.1082	3.4705	1.0819	4.1442	2.4219	4.2382		1.8444	5.2074	3.9349
H8	2.1125	2.7665	1.0829	2.9446	3.0644	3.7177	1.8444		3.9349	2.5739
H9	3.4705	2.1082	4.1442	1.0819	4.2382	2.4219	5.2074	3.9349		1.8444
H10	2.7665	2.1125	2.9446	1.0829	3.7177	3.0644	3.9349	2.5739	1.8444

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	125.391	C1	C2	H6	115.614
C1	C3	H7	121.398	C1	C3	H8	121.736
C2	C1	C3	125.391	C2	C1	H5	115.614
C2	C4	H9	121.398	C2	C4	H10	121.736
C3	C1	H5	118.979	C4	C2	H6	118.979
H7	C3	H8	116.861	H9	C4	H10	116.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.085
3	C	-0.217
4	C	-0.217
5	H	0.102
6	H	0.102
7	H	0.105
8	H	0.094
9	H	0.105
10	H	0.094

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	0.111	0.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.344	0.674	0.000
y	0.674	-23.733	0.000
z	0.000	0.000	-23.467

Traceless
	x	y	z
x	-4.743	0.674	0.000
y	0.674	2.172	0.000
z	0.000	0.000	2.571

Polar
3z²-r²	5.143
x²-y²	-4.610
xy	0.674
xz	0.000
yz	0.000

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

	x	y	z
x	4.821	-0.132	0.000
y	-0.132	9.981	0.000
z	0.000	0.000	7.510

<r²> (average value of r²) Å²

<r²>	85.986
(<r²>)^1/2	9.273

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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