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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-155.767327
Energy at 298.15K	-155.772578
HF Energy	-155.767327
Nuclear repulsion energy	103.030356

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	3129	0.00
2	A_g	3096	3045	0.00
3	A_g	3076	3025	0.00
4	A_g	1674	1647	0.00
5	A_g	1448	1424	0.00
6	A_g	1287	1266	0.00
7	A_g	1211	1191	0.00
8	A_g	889	875	0.00
9	A_g	501	493	0.00
10	A_u	1029	1012	28.60
11	A_u	879	864	79.49
12	A_u	522	514	8.36
13	A_u	178	175	0.35
14	B_g	962	946	0.00
15	B_g	884	869	0.00
16	B_g	758	745	0.00
17	B_u	3182	3130	28.39
18	B_u	3095	3044	7.79
19	B_u	3086	3035	31.73
20	B_u	1625	1599	12.36
21	B_u	1389	1366	3.49
22	B_u	1287	1266	2.18
23	B_u	977	960	2.66
24	B_u	285	280	2.21

Unscaled Zero Point Vibrational Energy (zpe) 18251.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 17950.2 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 PBEPBEultrafine/6-31G*

A	B	C
1.39677	0.14585	0.13206

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.327	0.650
C2	0.327	-0.650
C3	0.327	1.832
C4	-0.327	-1.832
H5	-1.426	0.642
H6	1.426	-0.642
H7	-0.206	2.787
H8	1.422	1.878
H9	0.206	-2.787
H10	-1.422	-1.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4557	1.3505	2.4818	1.0991	2.1781	2.1400	2.1373	3.4780	2.7552
C2	1.4557		2.4818	1.3505	2.1781	1.0991	3.4780	2.7552	2.1400	2.1373
C3	1.3505	2.4818		3.7212	2.1187	2.7069	1.0938	1.0961	4.6199	4.1014
C4	2.4818	1.3505	3.7212		2.7069	2.1187	4.6199	4.1014	1.0938	1.0961
H5	1.0991	2.1781	2.1187	2.7069		3.1281	2.4675	3.1050	3.7974	2.5201
H6	2.1781	1.0991	2.7069	2.1187	3.1281		3.7974	2.5201	2.4675	3.1050
H7	2.1400	3.4780	1.0938	4.6199	2.4675	3.7974		1.8646	5.5886	4.8207
H8	2.1373	2.7552	1.0961	4.1014	3.1050	2.5201	1.8646		4.8207	4.7115
H9	3.4780	2.1400	4.6199	1.0938	3.7974	2.4675	5.5886	4.8207		1.8646
H10	2.7552	2.1373	4.1014	1.0961	2.5201	3.1050	4.8207	4.7115	1.8646

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	124.315	C1	C2	H6	116.287
C1	C3	H7	121.861	C1	C3	H8	121.402
C2	C1	C3	124.315	C2	C1	H5	116.287
C2	C4	H9	121.861	C2	C4	H10	121.402
C3	C1	H5	119.398	C4	C2	H6	119.398
H7	C3	H8	116.738	H9	C4	H10	116.738

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.371
4	C	-0.371
5	H	0.135
6	H	0.135
7	H	0.155
8	H	0.151
9	H	0.155
10	H	0.151

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	-22.510	-0.044	0.000
y	-0.044	-22.662	0.000
z	0.000	0.000	-28.010

Traceless
	x	y	z
x	2.825	-0.044	0.000
y	-0.044	2.598	0.000
z	0.000	0.000	-5.424

Polar
3z²-r²	-10.847
x²-y²	0.151
xy	-0.044
xz	0.000
yz	0.000

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

	x	y	z
x	6.204	1.407	0.000
y	1.407	11.539	0.000
z	0.000	0.000	2.345

<r²> (average value of r²) Å²

<r²>	94.743
(<r²>)^1/2	9.734

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-155.761473
Energy at 298.15K	-155.766664
HF Energy	-155.761473
Nuclear repulsion energy	104.101846

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3130	7.76
2	A	3100	3049	0.47
3	A	3086	3035	34.27
4	A	1643	1616	1.71
5	A	1439	1415	6.99
6	A	1317	1296	0.22
7	A	1046	1029	0.00
8	A	989	973	1.06
9	A	885	871	2.38
10	A	875	861	1.50
11	A	732	720	2.45
12	A	267	263	0.00
13	A	151	148	0.15
14	B	3181	3128	19.65
15	B	3096	3045	4.60
16	B	3073	3022	12.02
17	B	1667	1640	2.04
18	B	1407	1384	1.68
19	B	1282	1261	0.14
20	B	1079	1061	6.47
21	B	998	982	28.59
22	B	886	871	70.73
23	B	592	582	4.98
24	B	465	457	10.72

Unscaled Zero Point Vibrational Energy (zpe) 18219.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 17918.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.70585	0.18618	0.14986

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.729	0.560
C2	-0.087	-0.729	0.560
C3	-0.087	1.546	-0.499
C4	0.087	-1.546	-0.499
H5	0.361	1.177	1.526
H6	-0.361	-1.177	1.526
H7	0.083	2.624	-0.423
H8	-0.417	1.165	-1.471
H9	-0.083	-2.624	-0.423
H10	0.417	-1.165	-1.471

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4689	1.3489	2.5099	1.0989	2.1832	2.1348	2.1382	3.4988	2.7974
C2	1.4689		2.5099	1.3489	2.1832	1.0989	3.4988	2.7974	2.1348	2.1382
C3	1.3489	2.5099		3.0973	2.1062	3.4043	1.0940	1.0956	4.1713	2.9242
C4	2.5099	1.3489	3.0973		3.4043	2.1062	4.1713	2.9242	1.0940	1.0956
H5	1.0989	2.1832	2.1062	3.4043		2.4622	2.4431	3.0966	4.2945	3.8040
H6	2.1832	1.0989	3.4043	2.1062	2.4622		4.2945	3.8040	2.4431	3.0966
H7	2.1348	3.4988	1.0940	4.1713	2.4431	4.2945		1.8653	5.2513	3.9460
H8	2.1382	2.7974	1.0956	2.9242	3.0966	3.8040	1.8653		3.9460	2.4749
H9	3.4988	2.1348	4.1713	1.0940	4.2945	2.4431	5.2513	3.9460		1.8653
H10	2.7974	2.1382	2.9242	1.0956	3.8040	3.0966	3.9460	2.4749	1.8653

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	125.884	C1	C2	H6	115.722
C1	C3	H7	121.478	C1	C3	H8	121.682
C2	C1	C3	125.884	C2	C1	H5	115.722
C2	C4	H9	121.478	C2	C4	H10	121.682
C3	C1	H5	118.379	C4	C2	H6	118.379
H7	C3	H8	116.835	H9	C4	H10	116.835

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.095
2	C	-0.095
3	C	-0.349
4	C	-0.349
5	H	0.140
6	H	0.140
7	H	0.153
8	H	0.152
9	H	0.153
10	H	0.152

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	0.119	0.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.559	0.617	0.000
y	0.617	-22.711	0.000
z	0.000	0.000	-22.663

Traceless
	x	y	z
x	-4.872	0.617	0.000
y	0.617	2.400	0.000
z	0.000	0.000	2.472

Polar
3z²-r²	4.944
x²-y²	-4.848
xy	0.617
xz	0.000
yz	0.000

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

	x	y	z
x	2.681	0.067	0.000
y	0.067	9.349	0.000
z	0.000	0.000	6.740

<r²> (average value of r²) Å²

<r²>	86.416
(<r²>)^1/2	9.296

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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