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/Def2TZVPP

	hartrees
Energy at 0K	-154.983493
Energy at 298.15K	-154.989096
HF Energy	-154.983493
Nuclear repulsion energy	104.559863

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3368	3053	0.00
2	A_g	3296	2988	0.00
3	A_g	3280	2973	0.00
4	A_g	1862	1688	0.00
5	A_g	1594	1444	0.00
6	A_g	1419	1286	0.00
7	A_g	1313	1190	0.00
8	A_g	950	862	0.00
9	A_g	550	498	0.00
10	A_u	1150	1042	30.87
11	A_u	1068	968	110.57
12	A_u	584	530	15.18
13	A_u	172	156	0.44
14	B_g	1113	1009	0.00
15	B_g	1062	963	0.00
16	B_g	852	772	0.00
17	B_u	3369	3054	32.00
18	B_u	3300	2991	12.56
19	B_u	3284	2977	18.86
20	B_u	1785	1618	29.60
21	B_u	1526	1383	3.77
22	B_u	1426	1293	1.97
23	B_u	1081	980	2.20
24	B_u	320	290	3.92

Unscaled Zero Point Vibrational Energy (zpe) 19861.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18002.3 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/Def2TZVPP

A	B	C
1.42803	0.14985	0.13562

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.335	0.646
C2	0.335	-0.646
C3	0.335	1.788
C4	-0.335	-1.788
H5	-1.399	0.667
H6	1.399	-0.667
H7	-0.181	2.720
H8	1.402	1.786
H9	0.181	-2.720
H10	-1.402	-1.786

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4547	1.3247	2.4337	1.0636	2.1743	2.0799	2.0783	3.4046	2.6557
C2	1.4547		2.4337	1.3247	2.1743	1.0636	3.4046	2.6557	2.0799	2.0783
C3	1.3247	2.4337		3.6385	2.0649	2.6751	1.0650	1.0668	4.5105	3.9743
C4	2.4337	1.3247	3.6385		2.6751	2.0649	4.5105	3.9743	1.0650	1.0668
H5	1.0636	2.1743	2.0649	2.6751		3.0986	2.3870	3.0162	3.7366	2.4530
H6	2.1743	1.0636	2.6751	2.0649	3.0986		3.7366	2.4530	2.3870	3.0162
H7	2.0799	3.4046	1.0650	4.5105	2.3870	3.7366		1.8377	5.4514	4.6686
H8	2.0783	2.6557	1.0668	3.9743	3.0162	2.4530	1.8377		4.6686	4.5417
H9	3.4046	2.0799	4.5105	1.0650	3.7366	2.3870	5.4514	4.6686		1.8377
H10	2.6557	2.0783	3.9743	1.0668	2.4530	3.0162	4.6686	4.5417	1.8377

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	122.161	C1	C2	H6	118.571
C1	C3	H7	120.608	C1	C3	H8	120.308
C2	C1	C3	122.161	C2	C1	H5	118.571
C2	C4	H9	120.608	C2	C4	H10	120.308
C3	C1	H5	119.267	C4	C2	H6	119.267
H7	C3	H8	119.083	H9	C4	H10	119.083

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.068
2	C	-0.068
3	C	-0.130
4	C	-0.130
5	H	0.066
6	H	0.066
7	H	0.074
8	H	0.057
9	H	0.074
10	H	0.057

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	-22.909	0.159	0.000
y	0.159	-23.313	0.000
z	0.000	0.000	-29.409

Traceless
	x	y	z
x	3.452	0.159	0.000
y	0.159	2.846	0.000
z	0.000	0.000	-6.298

Polar
3z²-r²	-12.596
x²-y²	0.404
xy	0.159
xz	0.000
yz	0.000

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

	x	y	z
x	6.546	1.937	0.000
y	1.937	11.860	0.000
z	0.000	0.000	4.626

<r²> (average value of r²) Å²

<r²>	93.081
(<r²>)^1/2	9.648

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-154.978131
Energy at 298.15K	-154.983717
HF Energy	-154.978131
Nuclear repulsion energy	105.550165

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3055	6.72
2	A	3299	2990	5.76
3	A	3283	2976	23.29
4	A	1828	1657	2.18
5	A	1582	1434	12.30
6	A	1444	1309	0.04
7	A	1156	1048	0.19
8	A	1113	1009	1.03
9	A	1074	973	14.82
10	A	934	846	0.20
11	A	824	747	6.33
12	A	299	271	0.00
13	A	173	157	0.14
14	B	3368	3053	22.17
15	B	3289	2981	12.60
16	B	3276	2969	5.13
17	B	1830	1658	10.58
18	B	1555	1409	1.13
19	B	1415	1282	1.04
20	B	1195	1083	4.93
21	B	1133	1027	20.73
22	B	1078	977	97.67
23	B	679	616	12.05
24	B	497	451	16.34

Unscaled Zero Point Vibrational Energy (zpe) 19847.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17989.5 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/Def2TZVPP

A	B	C
0.74961	0.18587	0.15387

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	0.728	0.533
C2	-0.119	-0.728	0.533
C3	-0.119	1.540	-0.475
C4	0.119	-1.540	-0.475
H5	0.498	1.139	1.453
H6	-0.498	-1.139	1.453
H7	0.091	2.591	-0.404
H8	-0.543	1.189	-1.398
H9	-0.091	-2.591	-0.404
H10	0.543	-1.189	-1.398

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4748	1.3172	2.4824	1.0765	2.1706	2.0855	2.0929	3.4544	2.7537
C2	1.4748		2.4824	1.3172	2.1706	1.0765	3.4544	2.7537	2.0855	2.0929
C3	1.3172	2.4824		3.0902	2.0645	3.3231	1.0732	1.0739	4.1317	2.9563
C4	2.4824	1.3172	3.0902		3.3231	2.0645	4.1317	2.9563	1.0732	1.0739
H5	1.0765	2.1706	2.0645	3.3231		2.4861	2.3919	3.0354	4.2077	3.6812
H6	2.1706	1.0765	3.3231	2.0645	2.4861		4.2077	3.6812	2.3919	3.0354
H7	2.0855	3.4544	1.0732	4.1317	2.3919	4.2077		1.8311	5.1843	3.9343
H8	2.0929	2.7537	1.0739	2.9563	3.0354	3.6812	1.8311		3.9343	2.6144
H9	3.4544	2.0855	4.1317	1.0732	4.2077	2.3919	5.1843	3.9343		1.8311
H10	2.7537	2.0929	2.9563	1.0739	3.6812	3.0354	3.9343	2.6144	1.8311

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	125.429	C1	C2	H6	115.714
C1	C3	H7	121.140	C1	C3	H8	121.818
C2	C1	C3	125.429	C2	C1	H5	115.714
C2	C4	H9	121.140	C2	C4	H10	121.818
C3	C1	H5	118.841	C4	C2	H6	118.841
H7	C3	H8	117.036	H9	C4	H10	117.036

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	C	-0.061
3	C	-0.150
4	C	-0.150
5	H	0.070
6	H	0.070
7	H	0.073
8	H	0.067
9	H	0.073
10	H	0.067

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	0.099	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.388	0.803	0.000
y	0.803	-23.659	0.000
z	0.000	0.000	-23.420

Traceless
	x	y	z
x	-4.848	0.803	0.000
y	0.803	2.245	0.000
z	0.000	0.000	2.603

Polar
3z²-r²	5.207
x²-y²	-4.729
xy	0.803
xz	0.000
yz	0.000

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

	x	y	z
x	4.875	-0.297	0.000
y	-0.297	9.262	0.000
z	0.000	0.000	7.275

<r²> (average value of r²) Å²

<r²>	85.505
(<r²>)^1/2	9.247

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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