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/CEP-31G

	hartrees
Energy at 0K	-25.330146
Energy at 298.15K	-25.335786
Nuclear repulsion energy	55.810438

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3435	3096	0.00
2	A_g	3363	3032	0.00
3	A_g	3335	3006	0.00
4	A_g	1863	1679	0.00
5	A_g	1608	1449	0.00
6	A_g	1436	1294	0.00
7	A_g	1337	1206	0.00
8	A_g	962	867	0.00
9	A_g	548	494	0.00
10	A_u	1173	1057	49.93
11	A_u	1099	990	180.61
12	A_u	605	545	21.62
13	A_u	183	165	0.30
14	B_g	1150	1037	0.00
15	B_g	1088	980	0.00
16	B_g	858	773	0.00
17	B_u	3437	3098	106.50
18	B_u	3365	3033	30.08
19	B_u	3338	3008	42.86
20	B_u	1778	1602	31.63
21	B_u	1537	1386	3.48
22	B_u	1442	1300	2.15
23	B_u	1091	983	5.13
24	B_u	321	289	2.79

Unscaled Zero Point Vibrational Energy (zpe) 20173.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 18184.5 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/CEP-31G

A	B	C
1.38713	0.14454	0.13090

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.741
C2	0.000	-0.741
C3	1.129	1.490
C4	-1.129	-1.490
H5	-0.967	1.225
H6	0.967	-1.225
H7	1.089	2.569
H8	2.110	1.037
H9	-1.089	-2.569
H10	-2.110	-1.037

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4830	1.3543	2.5005	1.0810	2.1911	2.1274	2.1307	3.4849	2.7596
C2	1.4830		2.5005	1.3543	2.1911	1.0810	3.4849	2.7596	2.1274	2.1307
C3	1.3543	2.5005		3.7382	2.1125	2.7192	1.0797	1.0808	4.6252	4.1079
C4	2.5005	1.3543	3.7382		2.7192	2.1125	4.6252	4.1079	1.0797	1.0808
H5	1.0810	2.1911	2.1125	2.7192		3.1209	2.4568	3.0829	3.7954	2.5340
H6	2.1911	1.0810	2.7192	2.1125	3.1209		3.7954	2.5340	2.4568	3.0829
H7	2.1274	3.4849	1.0797	4.6252	2.4568	3.7954		1.8408	5.5805	4.8206
H8	2.1307	2.7596	1.0808	4.1079	3.0829	2.5340	1.8408		4.8206	4.7023
H9	3.4849	2.1274	4.6252	1.0797	3.7954	2.4568	5.5805	4.8206		1.8408
H10	2.7596	2.1307	4.1079	1.0808	2.5340	3.0829	4.8206	4.7023	1.8408

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	123.541	C1	C2	H6	116.546
C1	C3	H7	121.452	C1	C3	H8	121.690
C2	C1	C3	123.541	C2	C1	H5	116.546
C2	C4	H9	121.452	C2	C4	H10	121.690
C3	C1	H5	119.913	C4	C2	H6	119.913
H7	C3	H8	116.859	H9	C4	H10	116.859

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.001
3	C	-0.594
4	C	-0.594
5	H	0.249
6	H	0.249
7	H	0.170
8	H	0.176
9	H	0.170
10	H	0.176

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	-22.716	-0.269	0.000
y	-0.269	-23.298	0.000
z	0.000	0.000	-29.798

Traceless
	x	y	z
x	3.832	-0.269	0.000
y	-0.269	2.959	0.000
z	0.000	0.000	-6.791

Polar
3z²-r²	-13.582
x²-y²	0.582
xy	-0.269
xz	0.000
yz	0.000

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

	x	y	z
x	9.046	3.969	0.000
y	3.969	8.505	0.000
z	0.000	0.000	2.918

<r²> (average value of r²) Å²

<r²>	79.627
(<r²>)^1/2	8.923

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-25.323599
Energy at 298.15K	-25.329160
HF Energy	-25.323599
Nuclear repulsion energy	56.345947

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3102	25.03
2	A	3372	3039	21.27
3	A	3341	3011	37.64
4	A	1829	1648	0.96
5	A	1596	1438	14.71
6	A	1455	1312	0.09
7	A	1167	1052	0.59
8	A	1125	1014	0.01
9	A	1090	982	16.34
10	A	944	851	0.26
11	A	827	746	4.61
12	A	297	267	0.01
13	A	153	138	0.05
14	B	3436	3097	75.82
15	B	3354	3023	37.05
16	B	3334	3005	5.09
17	B	1821	1641	6.76
18	B	1565	1410	2.04
19	B	1423	1283	0.03
20	B	1187	1070	10.69
21	B	1138	1026	19.31
22	B	1098	990	170.14
23	B	666	600	13.42
24	B	526	474	22.78

Unscaled Zero Point Vibrational Energy (zpe) 20091.3 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 18110.3 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/CEP-31G

A	B	C
0.70012	0.18401	0.14904

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.739	0.564
C2	-0.102	-0.739	0.564
C3	-0.102	1.552	-0.502
C4	0.102	-1.552	-0.502
H5	0.422	1.174	1.501
H6	-0.422	-1.174	1.501
H7	0.084	2.614	-0.430
H8	-0.471	1.181	-1.446
H9	-0.084	-2.614	-0.430
H10	0.471	-1.181	-1.446

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4917	1.3561	2.5266	1.0811	2.1931	2.1227	2.1363	3.5023	2.8035
C2	1.4917		2.5266	1.3561	2.1931	1.0811	3.5023	2.8035	2.1227	2.1363
C3	1.3561	2.5266		3.1112	2.1042	3.3972	1.0809	1.0796	4.1673	2.9478
C4	2.5266	1.3561	3.1112		3.3972	2.1042	4.1673	2.9478	1.0809	1.0796
H5	1.0811	2.1931	2.1042	3.3972		2.4943	2.4325	3.0790	4.2815	3.7719
H6	2.1931	1.0811	3.3972	2.1042	2.4943		4.2815	3.7719	2.4325	3.0790
H7	2.1227	3.5023	1.0809	4.1673	2.4325	4.2815		1.8430	5.2316	3.9479
H8	2.1363	2.8035	1.0796	2.9478	3.0790	3.7719	1.8430		3.9479	2.5423
H9	3.5023	2.1227	4.1673	1.0809	4.2815	2.4325	5.2316	3.9479		1.8430
H10	2.8035	2.1363	2.9478	1.0796	3.7719	3.0790	3.9479	2.5423	1.8430

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	124.987	C1	C2	H6	116.039
C1	C3	H7	120.741	C1	C3	H8	122.170
C2	C1	C3	124.987	C2	C1	H5	116.039
C2	C4	H9	120.741	C2	C4	H10	122.170
C3	C1	H5	118.964	C4	C2	H6	118.964
H7	C3	H8	117.080	H9	C4	H10	117.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.412
4	C	-0.412
5	H	0.222
6	H	0.222
7	H	0.141
8	H	0.193
9	H	0.141
10	H	0.193

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	0.114	0.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.006	0.906	0.000
y	0.906	-23.479	0.000
z	0.000	0.000	-22.963

Traceless
	x	y	z
x	-5.785	0.906	0.000
y	0.906	2.505	0.000
z	0.000	0.000	3.280

Polar
3z²-r²	6.560
x²-y²	-5.527
xy	0.906
xz	0.000
yz	0.000

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

	x	y	z
x	3.206	-0.411	0.000
y	-0.411	8.657	0.000
z	0.000	0.000	6.851

<r²> (average value of r²) Å²

<r²>	73.156
(<r²>)^1/2	8.553

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

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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