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/LANL2DZ

	hartrees
Energy at 0K	-154.877922
Energy at 298.15K	-154.883545
Nuclear repulsion energy	103.704736

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3438	3093	0.00
2	A_g	3357	3021	0.00
3	A_g	3333	2999	0.00
4	A_g	1865	1679	0.00
5	A_g	1619	1457	0.00
6	A_g	1435	1291	0.00
7	A_g	1338	1204	0.00
8	A_g	964	868	0.00
9	A_g	558	502	0.00
10	A_u	1161	1044	16.92
11	A_u	1116	1004	195.90
12	A_u	592	532	19.42
13	A_u	171	154	0.34
14	B_g	1141	1027	0.00
15	B_g	1093	984	0.00
16	B_g	856	771	0.00
17	B_u	3439	3095	69.13
18	B_u	3363	3026	26.80
19	B_u	3335	3001	29.50
20	B_u	1781	1603	35.24
21	B_u	1550	1395	4.72
22	B_u	1449	1304	2.21
23	B_u	1106	995	7.01
24	B_u	323	291	2.46

Unscaled Zero Point Vibrational Energy (zpe) 20191.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 18169.9 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 HF/LANL2DZ

A	B	C
1.41930	0.14673	0.13298

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

Geometric Data calculated at HF/LANL2DZ

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	1.059	2.559
H8	2.089	1.049
H9	-1.059	-2.559
H10	-2.089	-1.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4721	1.3374	2.4830	1.0764	2.1751	2.1080	2.1128	3.4607	2.7483
C2	1.4721		2.4830	1.3374	2.1751	1.0764	3.4607	2.7483	2.1080	2.1128
C3	1.3374	2.4830		3.7069	2.0898	2.7036	1.0734	1.0753	4.5886	4.0802
C4	2.4830	1.3374	3.7069		2.7036	2.0898	4.5886	4.0802	1.0734	1.0753
H5	1.0764	2.1751	2.0898	2.7036		3.1003	2.4301	3.0587	3.7733	2.5267
H6	2.1751	1.0764	2.7036	2.0898	3.1003		3.7733	2.5267	2.4301	3.0587
H7	2.1080	3.4607	1.0734	4.5886	2.4301	3.7733		1.8278	5.5384	4.7885
H8	2.1128	2.7483	1.0753	4.0802	3.0587	2.5267	1.8278		4.7885	4.6763
H9	3.4607	2.1080	4.5886	1.0734	3.7733	2.4301	5.5384	4.7885		1.8278
H10	2.7483	2.1128	4.0802	1.0753	2.5267	3.0587	4.7885	4.6763	1.8278

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	124.133	C1	C2	H6	116.322
C1	C3	H7	121.557	C1	C3	H8	121.876
C2	C1	C3	124.133	C2	C1	H5	116.322
C2	C4	H9	121.557	C2	C4	H10	121.876
C3	C1	H5	119.546	C4	C2	H6	119.546
H7	C3	H8	116.567	H9	C4	H10	116.567

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.057
3	C	-0.501
4	C	-0.501
5	H	0.185
6	H	0.185
7	H	0.192
8	H	0.181
9	H	0.192
10	H	0.181

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	-22.804	-0.148	0.000
y	-0.148	-23.380	0.000
z	0.000	0.000	-30.025

Traceless
	x	y	z
x	3.898	-0.148	0.000
y	-0.148	3.035	0.000
z	0.000	0.000	-6.933

Polar
3z²-r²	-13.866
x²-y²	0.575
xy	-0.148
xz	0.000
yz	0.000

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

	x	y	z
x	8.822	3.677	0.000
y	3.677	8.445	0.000
z	0.000	0.000	2.552

<r²> (average value of r²) Å²

<r²>	94.666
(<r²>)^1/2	9.730

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-154.872734
Energy at 298.15K	-154.878317
HF Energy	-154.872734
Nuclear repulsion energy	104.722519

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3442	3098	18.24
2	A	3367	3030	20.27
3	A	3338	3003	26.66
4	A	1829	1646	1.55
5	A	1607	1447	16.86
6	A	1465	1319	0.01
7	A	1176	1058	0.30
8	A	1140	1026	0.27
9	A	1103	993	14.53
10	A	946	851	0.35
11	A	833	750	4.97
12	A	299	269	0.01
13	A	157	141	0.13
14	B	3439	3094	44.13
15	B	3349	3014	27.11
16	B	3334	3000	3.50
17	B	1822	1639	7.92
18	B	1579	1421	3.32
19	B	1431	1288	0.01
20	B	1214	1092	13.31
21	B	1147	1032	5.15
22	B	1113	1002	177.01
23	B	676	608	13.94
24	B	524	471	22.49

Unscaled Zero Point Vibrational Energy (zpe) 20164.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 18145.9 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 HF/LANL2DZ

A	B	C
0.72710	0.18475	0.15063

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

Geometric Data calculated at HF/LANL2DZ

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	0.421	1.156	1.486
H6	-0.421	-1.156	1.486
H7	0.081	2.607	-0.409
H8	-0.464	1.195	-1.435
H9	-0.081	-2.607	-0.409
H10	0.464	-1.195	-1.435

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4810	1.3373	2.5102	1.0764	2.1727	2.1042	2.1143	3.4800	2.7911
C2	1.4810		2.5102	1.3373	2.1727	1.0764	3.4800	2.7911	2.1042	2.1143
C3	1.3373	2.5102		3.1094	2.0812	3.3670	1.0737	1.0743	4.1590	2.9589
C4	2.5102	1.3373	3.1094		3.3670	2.0812	4.1590	2.9589	1.0737	1.0743
H5	1.0764	2.1727	2.0812	3.3670		2.4609	2.4109	3.0529	4.2430	3.7500
H6	2.1727	1.0764	3.3670	2.0812	2.4609		4.2430	3.7500	2.4109	3.0529
H7	2.1042	3.4800	1.0737	4.1590	2.4109	4.2430		1.8286	5.2160	3.9561
H8	2.1143	2.7911	1.0743	2.9589	3.0529	3.7500	1.8286		3.9561	2.5635
H9	3.4800	2.1042	4.1590	1.0737	4.2430	2.4109	5.2160	3.9561		1.8286
H10	2.7911	2.1143	2.9589	1.0743	3.7500	3.0529	3.9561	2.5635	1.8286

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	125.840	C1	C2	H6	115.416
C1	C3	H7	121.168	C1	C3	H8	122.123
C2	C1	C3	125.840	C2	C1	H5	115.416
C2	C4	H9	121.168	C2	C4	H10	122.123
C3	C1	H5	118.737	C4	C2	H6	118.737
H7	C3	H8	116.702	H9	C4	H10	116.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	-0.473
4	C	-0.473
5	H	0.183
6	H	0.183
7	H	0.190
8	H	0.189
9	H	0.190
10	H	0.189

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	-29.237	0.836	0.000
y	0.836	-23.520	0.000
z	0.000	0.000	-23.121

Traceless
	x	y	z
x	-5.917	0.836	0.000
y	0.836	2.659	0.000
z	0.000	0.000	3.257

Polar
3z²-r²	6.514
x²-y²	-5.717
xy	0.836
xz	0.000
yz	0.000

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

	x	y	z
x	3.002	-0.185	0.000
y	-0.185	8.556	0.000
z	0.000	0.000	6.686

<r²> (average value of r²) Å²

<r²>	86.670
(<r²>)^1/2	9.310

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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