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/SDD

	hartrees
Energy at 0K	-154.878382
Energy at 298.15K	-154.884007
Nuclear repulsion energy	103.719334

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3436	3094	0.00
2	A_g	3355	3021	0.00
3	A_g	3332	3000	0.00
4	A_g	1865	1679	0.00
5	A_g	1620	1458	0.00
6	A_g	1434	1292	0.00
7	A_g	1338	1205	0.00
8	A_g	964	868	0.00
9	A_g	558	502	0.00
10	A_u	1161	1045	16.81
11	A_u	1116	1005	195.96
12	A_u	592	533	19.35
13	A_u	171	154	0.34
14	B_g	1141	1028	0.00
15	B_g	1093	984	0.00
16	B_g	857	771	0.00
17	B_u	3437	3095	67.96
18	B_u	3361	3026	26.29
19	B_u	3334	3002	28.86
20	B_u	1781	1604	35.35
21	B_u	1550	1396	4.79
22	B_u	1449	1304	2.21
23	B_u	1106	996	7.08
24	B_u	323	291	2.46

Unscaled Zero Point Vibrational Energy (zpe) 20186.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 18176.0 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/SDD

A	B	C
1.41960	0.14678	0.13302

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

Geometric Data calculated at HF/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.736
C2	0.000	-0.736
C3	1.107	1.486
C4	-1.107	-1.486
H5	-0.965	1.213
H6	0.965	-1.213
H7	1.058	2.559
H8	2.089	1.049
H9	-1.058	-2.559
H10	-2.089	-1.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4719	1.3371	2.4826	1.0765	2.1749	2.1077	2.1126	3.4604	2.7480
C2	1.4719		2.4826	1.3371	2.1749	1.0765	3.4604	2.7480	2.1077	2.1126
C3	1.3371	2.4826		3.7062	2.0896	2.7032	1.0733	1.0753	4.5879	4.0796
C4	2.4826	1.3371	3.7062		2.7032	2.0896	4.5879	4.0796	1.0733	1.0753
H5	1.0765	2.1749	2.0896	2.7032		3.1002	2.4298	3.0585	3.7729	2.5263
H6	2.1749	1.0765	2.7032	2.0896	3.1002		3.7729	2.5263	2.4298	3.0585
H7	2.1077	3.4604	1.0733	4.5879	2.4298	3.7729		1.8277	5.5377	4.7879
H8	2.1126	2.7480	1.0753	4.0796	3.0585	2.5263	1.8277		4.7879	4.6758
H9	3.4604	2.1077	4.5879	1.0733	3.7729	2.4298	5.5377	4.7879		1.8277
H10	2.7480	2.1126	4.0796	1.0753	2.5263	3.0585	4.7879	4.6758	1.8277

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	124.137	C1	C2	H6	116.315
C1	C3	H7	121.558	C1	C3	H8	121.881
C2	C1	C3	124.137	C2	C1	H5	116.315
C2	C4	H9	121.558	C2	C4	H10	121.881
C3	C1	H5	119.548	C4	C2	H6	119.548
H7	C3	H8	116.561	H9	C4	H10	116.561

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.051
3	C	-0.511
4	C	-0.511
5	H	0.186
6	H	0.186
7	H	0.194
8	H	0.182
9	H	0.194
10	H	0.182

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	-22.786	-0.147	0.000
y	-0.147	-23.364	0.000
z	0.000	0.000	-30.031

Traceless
	x	y	z
x	3.911	-0.147	0.000
y	-0.147	3.045	0.000
z	0.000	0.000	-6.956

Polar
3z²-r²	-13.912
x²-y²	0.577
xy	-0.147
xz	0.000
yz	0.000

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

	x	y	z
x	8.817	3.675	0.000
y	3.675	8.441	0.000
z	0.000	0.000	2.594

<r²> (average value of r²) Å²

<r²>	94.637
(<r²>)^1/2	9.728

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-154.873204
Energy at 298.15K	-154.878789
HF Energy	-154.873204
Nuclear repulsion energy	104.737267

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3098	17.82
2	A	3365	3030	19.72
3	A	3336	3004	26.40
4	A	1829	1647	1.58
5	A	1608	1447	17.00
6	A	1465	1319	0.01
7	A	1176	1059	0.30
8	A	1140	1027	0.27
9	A	1103	993	14.49
10	A	946	852	0.35
11	A	833	750	4.91
12	A	299	269	0.01
13	A	156	141	0.13
14	B	3437	3095	43.48
15	B	3348	3014	26.62
16	B	3333	3001	3.38
17	B	1821	1640	7.87
18	B	1579	1422	3.41
19	B	1431	1289	0.01
20	B	1214	1093	13.39
21	B	1147	1033	5.04
22	B	1113	1002	177.04
23	B	676	608	13.82
24	B	524	472	22.44

Unscaled Zero Point Vibrational Energy (zpe) 20159.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 18152.0 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/SDD

A	B	C
0.72736	0.18482	0.15066

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

Geometric Data calculated at HF/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	0.734	0.549
C2	-0.100	-0.734	0.549
C3	-0.100	1.551	-0.490
C4	0.100	-1.551	-0.490
H5	0.420	1.156	1.486
H6	-0.420	-1.156	1.486
H7	0.081	2.607	-0.409
H8	-0.463	1.195	-1.436
H9	-0.081	-2.607	-0.409
H10	0.463	-1.195	-1.436

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4809	1.3370	2.5099	1.0765	2.1724	2.1039	2.1141	3.4796	2.7909
C2	1.4809		2.5099	1.3370	2.1724	1.0765	3.4796	2.7909	2.1039	2.1141
C3	1.3370	2.5099		3.1089	2.0809	3.3668	1.0737	1.0743	4.1586	2.9582
C4	2.5099	1.3370	3.1089		3.3668	2.0809	4.1586	2.9582	1.0737	1.0743
H5	1.0765	2.1724	2.0809	3.3668		2.4601	2.4106	3.0526	4.2427	3.7502
H6	2.1724	1.0765	3.3668	2.0809	2.4601		4.2427	3.7502	2.4106	3.0526
H7	2.1039	3.4796	1.0737	4.1586	2.4106	4.2427		1.8285	5.2155	3.9557
H8	2.1141	2.7909	1.0743	2.9582	3.0526	3.7502	1.8285		3.9557	2.5622
H9	3.4796	2.1039	4.1586	1.0737	4.2427	2.4106	5.2155	3.9557		1.8285
H10	2.7909	2.1141	2.9582	1.0743	3.7502	3.0526	3.9557	2.5622	1.8285

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	125.850	C1	C2	H6	115.404
C1	C3	H7	121.171	C1	C3	H8	122.126
C2	C1	C3	125.850	C2	C1	H5	115.404
C2	C4	H9	121.171	C2	C4	H10	122.126
C3	C1	H5	118.738	C4	C2	H6	118.738
H7	C3	H8	116.696	H9	C4	H10	116.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	-0.084
3	C	-0.484
4	C	-0.484
5	H	0.185
6	H	0.185
7	H	0.193
8	H	0.190
9	H	0.193
10	H	0.190

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	0.109	0.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.244	0.835	0.000
y	0.835	-23.501	0.000
z	0.000	0.000	-23.103

Traceless
	x	y	z
x	-5.942	0.835	0.000
y	0.835	2.672	0.000
z	0.000	0.000	3.270

Polar
3z²-r²	6.539
x²-y²	-5.743
xy	0.835
xz	0.000
yz	0.000

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

	x	y	z
x	3.033	-0.190	0.000
y	-0.190	8.554	0.000
z	0.000	0.000	6.686

<r²> (average value of r²) Å²

<r²>	86.645
(<r²>)^1/2	9.308

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

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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