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 B3LYP/6-31G

	hartrees
Energy at 0K	-155.959663
Energy at 298.15K	-155.965103
Nuclear repulsion energy	103.336201

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3133	0.00
2	A_g	3168	3048	0.00
3	A_g	3148	3028	0.00
4	A_g	1726	1661	0.00
5	A_g	1517	1460	0.00
6	A_g	1348	1297	0.00
7	A_g	1261	1213	0.00
8	A_g	915	880	0.00
9	A_g	530	510	0.00
10	A_u	1073	1033	31.17
11	A_u	967	930	108.42
12	A_u	546	526	10.60
13	A_u	179	172	0.24
14	B_g	1024	985	0.00
15	B_g	967	930	0.00
16	B_g	792	761	0.00
17	B_u	3257	3133	42.84
18	B_u	3168	3047	8.21
19	B_u	3159	3039	34.36
20	B_u	1674	1611	14.10
21	B_u	1457	1402	3.39
22	B_u	1360	1309	2.04
23	B_u	1036	997	3.36
24	B_u	306	294	2.12

Unscaled Zero Point Vibrational Energy (zpe) 18917.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 18198.7 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 B3LYP/6-31G

A	B	C
1.41075	0.14621	0.13248

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.730
C2	0.000	-0.730
C3	1.110	1.489
C4	-1.110	-1.489
H5	-0.979	1.210
H6	0.979	-1.210
H7	1.064	2.573
H8	2.104	1.048
H9	-1.064	-2.573
H10	-2.104	-1.048

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4599	1.3451	2.4815	1.0902	2.1732	2.1281	2.1276	3.4702	2.7541
C2	1.4599		2.4815	1.3451	2.1732	1.0902	3.4702	2.7541	2.1281	2.1276
C3	1.3451	2.4815		3.7152	2.1074	2.7029	1.0849	1.0873	4.6076	4.0945
C4	2.4815	1.3451	3.7152		2.7029	2.1074	4.6076	4.0945	1.0849	1.0873
H5	1.0902	2.1732	2.1074	2.7029		3.1131	2.4553	3.0867	3.7846	2.5227
H6	2.1732	1.0902	2.7029	2.1074	3.1131		3.7846	2.5227	2.4553	3.0867
H7	2.1281	3.4702	1.0849	4.6076	2.4553	3.7846		1.8465	5.5688	4.8106
H8	2.1276	2.7541	1.0873	4.0945	3.0867	2.5227	1.8465		4.8106	4.7002
H9	3.4702	2.1281	4.6076	1.0849	3.7846	2.4553	5.5688	4.8106		1.8465
H10	2.7541	2.1276	4.0945	1.0873	2.5227	3.0867	4.8106	4.7002	1.8465

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	124.372	C1	C2	H6	116.147
C1	C3	H7	121.913	C1	C3	H8	121.654
C2	C1	C3	124.372	C2	C1	H5	116.147
C2	C4	H9	121.913	C2	C4	H10	121.654
C3	C1	H5	119.481	C4	C2	H6	119.481
H7	C3	H8	116.433	H9	C4	H10	116.433

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.314
4	C	-0.314
5	H	0.121
6	H	0.121
7	H	0.129
8	H	0.128
9	H	0.129
10	H	0.128

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	-22.795	-0.094	0.000
y	-0.094	-22.908	0.000
z	0.000	0.000	-28.114

Traceless
	x	y	z
x	2.715	-0.094	0.000
y	-0.094	2.547	0.000
z	0.000	0.000	-5.262

Polar
3z²-r²	-10.524
x²-y²	0.112
xy	-0.094
xz	0.000
yz	0.000

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

	x	y	z
x	8.345	3.025	0.000
y	3.025	8.914	0.000
z	0.000	0.000	2.042

<r²> (average value of r²) Å²

<r²>	94.568
(<r²>)^1/2	9.725

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-155.954173
Energy at 298.15K	-155.959534
HF Energy	-155.954173
Nuclear repulsion energy	104.409697

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3133	12.34
2	A	3174	3053	0.21
3	A	3160	3040	37.70
4	A	1692	1628	1.74
5	A	1506	1449	8.09
6	A	1382	1329	0.12
7	A	1098	1057	0.09
8	A	1043	1003	0.69
9	A	970	934	4.37
10	A	899	864	0.41
11	A	769	739	2.29
12	A	283	272	0.00
13	A	141	136	0.12
14	B	3254	3130	29.18
15	B	3168	3048	6.61
16	B	3145	3026	13.32
17	B	1716	1651	1.79
18	B	1485	1428	2.84
19	B	1348	1296	0.11
20	B	1138	1094	8.35
21	B	1047	1007	27.24
22	B	971	935	98.70
23	B	623	600	5.28
24	B	495	476	12.41

Unscaled Zero Point Vibrational Energy (zpe) 18880.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 18163.3 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 B3LYP/6-31G

A	B	C
0.71184	0.18667	0.15013

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	0.731	0.559
C2	-0.081	-0.731	0.559
C3	-0.081	1.545	-0.498
C4	0.081	-1.545	-0.498
H5	0.342	1.173	1.521
H6	-0.342	-1.173	1.521
H7	0.076	2.616	-0.420
H8	-0.390	1.171	-1.470
H9	-0.076	-2.616	-0.420
H10	0.390	-1.171	-1.470

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4717	1.3439	2.5098	1.0900	2.1750	2.1239	2.1295	3.4911	2.7986
C2	1.4717		2.5098	1.3439	2.1750	1.0900	3.4911	2.7986	2.1239	2.1295
C3	1.3439	2.5098		3.0939	2.0963	3.3958	1.0853	1.0866	4.1613	2.9225
C4	2.5098	1.3439	3.0939		3.3958	2.0963	4.1613	2.9225	1.0853	1.0866
H5	1.0900	2.1750	2.0963	3.3958		2.4436	2.4334	3.0797	4.2777	3.8004
H6	2.1750	1.0900	3.3958	2.0963	2.4436		4.2777	3.8004	2.4334	3.0797
H7	2.1239	3.4911	1.0853	4.1613	2.4334	4.2777		1.8463	5.2338	3.9418
H8	2.1295	2.7986	1.0866	2.9225	3.0797	3.8004	1.8463		3.9418	2.4678
H9	3.4911	2.1239	4.1613	1.0853	4.2777	2.4334	5.2338	3.9418		1.8463
H10	2.7986	2.1295	2.9225	1.0866	3.8004	3.0797	3.9418	2.4678	1.8463

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	126.031	C1	C2	H6	115.410
C1	C3	H7	121.557	C1	C3	H8	122.000
C2	C1	C3	126.031	C2	C1	H5	115.410
C2	C4	H9	121.557	C2	C4	H10	122.000
C3	C1	H5	118.551	C4	C2	H6	118.551
H7	C3	H8	116.438	H9	C4	H10	116.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	C	-0.289
4	C	-0.289
5	H	0.122
6	H	0.122
7	H	0.127
8	H	0.129
9	H	0.127
10	H	0.129

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	0.123	0.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.712	0.558	0.000
y	0.558	-22.999	0.000
z	0.000	0.000	-22.824

Traceless
	x	y	z
x	-4.801	0.558	0.000
y	0.558	2.270	0.000
z	0.000	0.000	2.531

Polar
3z²-r²	5.062
x²-y²	-4.714
xy	0.558
xz	0.000
yz	0.000

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

	x	y	z
x	2.358	0.036	0.000
y	0.036	8.960	0.000
z	0.000	0.000	6.634

<r²> (average value of r²) Å²

<r²>	86.286
(<r²>)^1/2	9.289

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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