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/cc-pVTZ

	hartrees
Energy at 0K	-156.055918
Energy at 298.15K	-156.061327
Nuclear repulsion energy	103.992583

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3114	0.00
2	A_g	3138	3033	0.00
3	A_g	3124	3020	0.00
4	A_g	1705	1648	0.00
5	A_g	1480	1430	0.00
6	A_g	1319	1274	0.00
7	A_g	1231	1190	0.00
8	A_g	901	871	0.00
9	A_g	520	503	0.00
10	A_u	1058	1023	31.79
11	A_u	944	912	82.37
12	A_u	541	523	11.09
13	A_u	175	169	0.43
14	B_g	1005	971	0.00
15	B_g	944	912	0.00
16	B_g	785	759	0.00
17	B_u	3222	3115	24.55
18	B_u	3138	3033	5.89
19	B_u	3135	3030	26.25
20	B_u	1654	1599	19.64
21	B_u	1420	1372	4.03
22	B_u	1326	1281	2.17
23	B_u	1008	974	1.92
24	B_u	302	292	2.81

Unscaled Zero Point Vibrational Energy (zpe) 18647.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 18025.1 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/cc-pVTZ

A	B	C
1.42319	0.14829	0.13429

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.726
C2	0.000	-0.726
C3	1.101	1.480
C4	-1.101	-1.480
H5	-0.974	1.207
H6	0.974	-1.207
H7	1.050	2.559
H8	2.089	1.035
H9	-1.050	-2.559
H10	-2.089	-1.035

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4528	1.3340	2.4655	1.0860	2.1650	2.1123	2.1118	3.4493	2.7328
C2	1.4528		2.4655	1.3340	2.1650	1.0860	3.4493	2.7328	2.1123	2.1118
C3	1.3340	2.4655		3.6886	2.0926	2.6898	1.0809	1.0832	4.5759	4.0623
C4	2.4655	1.3340	3.6886		2.6898	2.0926	4.5759	4.0623	1.0809	1.0832
H5	1.0860	2.1650	2.0926	2.6898		3.1021	2.4337	3.0676	3.7673	2.5047
H6	2.1650	1.0860	2.6898	2.0926	3.1021		3.7673	2.5047	2.4337	3.0676
H7	2.1123	3.4493	1.0809	4.5759	2.4337	3.7673		1.8444	5.5325	4.7723
H8	2.1118	2.7328	1.0832	4.0623	3.0676	2.5047	1.8444		4.7723	4.6632
H9	3.4493	2.1123	4.5759	1.0809	3.7673	2.4337	5.5325	4.7723		1.8444
H10	2.7328	2.1118	4.0623	1.0832	2.5047	3.0676	4.7723	4.6632	1.8444

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	124.375	C1	C2	H6	116.281
C1	C3	H7	121.659	C1	C3	H8	121.422
C2	C1	C3	124.375	C2	C1	H5	116.281
C2	C4	H9	121.659	C2	C4	H10	121.422
C3	C1	H5	119.344	C4	C2	H6	119.344
H7	C3	H8	116.919	H9	C4	H10	116.919

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.043	-0.047
2	C	-0.043	-0.054
3	C	-0.283	-0.422
4	C	-0.283	-0.424
5	H	0.107	0.132
6	H	0.107	0.132
7	H	0.112	0.167
8	H	0.107	0.174
9	H	0.112	0.169
10	H	0.107	0.174

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	-0.002	0.010	0.000	0.010

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.192	-0.126	0.000
y	-0.126	-23.385	0.000
z	0.000	0.000	-28.758

Traceless
	x	y	z
x	2.879	-0.126	0.000
y	-0.126	2.590	0.000
z	0.000	0.000	-5.469

Polar
3z²-r²	-10.939
x²-y²	0.193
xy	-0.126
xz	0.000
yz	0.000

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

	x	y	z
x	9.038	3.100	0.000
y	3.100	9.843	0.000
z	0.000	0.000	3.990

<r²> (average value of r²) Å²

<r²>	93.821
(<r²>)^1/2	9.686

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-156.050189
Energy at 298.15K	-156.055547
HF Energy	-156.050189
Nuclear repulsion energy	105.034770

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3115	6.25
2	A	3143	3038	0.37
3	A	3133	3028	27.89
4	A	1674	1618	2.76
5	A	1469	1420	9.62
6	A	1349	1304	0.06
7	A	1072	1036	0.01
8	A	1023	989	1.71
9	A	952	920	6.13
10	A	886	856	0.58
11	A	760	734	3.18
12	A	276	267	0.00
13	A	160	155	0.24
14	B	3221	3113	17.12
15	B	3138	3033	5.21
16	B	3122	3018	8.76
17	B	1697	1640	4.78
18	B	1445	1397	2.15
19	B	1317	1273	0.29
20	B	1112	1075	4.79
21	B	1036	1001	27.13
22	B	953	921	74.67
23	B	621	601	8.14
24	B	474	458	13.68

Unscaled Zero Point Vibrational Energy (zpe) 18627.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 18005.1 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/cc-pVTZ

A	B	C
0.72873	0.18727	0.15224

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	0.726	0.547
C2	-0.098	-0.726	0.547
C3	-0.098	1.541	-0.488
C4	0.098	-1.541	-0.488
H5	0.408	1.158	1.494
H6	-0.408	-1.158	1.494
H7	0.086	2.603	-0.409
H8	-0.461	1.175	-1.440
H9	-0.086	-2.603	-0.409
H10	0.461	-1.175	-1.440

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4657	1.3320	2.4924	1.0859	2.1685	2.1069	2.1128	3.4692	2.7743
C2	1.4657		2.4924	1.3320	2.1685	1.0859	3.4692	2.7743	2.1069	2.1128
C3	1.3320	2.4924		3.0877	2.0817	3.3629	1.0812	1.0826	4.1449	2.9313
C4	2.4924	1.3320	3.0877		3.3629	2.0817	4.1449	2.9313	1.0812	1.0826
H5	1.0859	2.1685	2.0817	3.3629		2.4554	2.4119	3.0606	4.2443	3.7490
H6	2.1685	1.0859	3.3629	2.0817	2.4554		4.2443	3.7490	2.4119	3.0606
H7	2.1069	3.4692	1.0812	4.1449	2.4119	4.2443		1.8445	5.2096	3.9343
H8	2.1128	2.7743	1.0826	2.9313	3.0606	3.7490	1.8445		3.9343	2.5241
H9	3.4692	2.1069	4.1449	1.0812	4.2443	2.4119	5.2096	3.9343		1.8445
H10	2.7743	2.1128	2.9313	1.0826	3.7490	3.0606	3.9343	2.5241	1.8445

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	125.900	C1	C2	H6	115.592
C1	C3	H7	121.278	C1	C3	H8	121.758
C2	C1	C3	125.900	C2	C1	H5	115.592
C2	C4	H9	121.278	C2	C4	H10	121.758
C3	C1	H5	118.492	C4	C2	H6	118.492
H7	C3	H8	116.957	H9	C4	H10	116.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.264
4	C	-0.264
5	H	0.110
6	H	0.110
7	H	0.113
8	H	0.110
9	H	0.113
10	H	0.110

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	0.119	0.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.153	0.649	0.000
y	0.649	-23.612	0.000
z	0.000	0.000	-23.394

Traceless
	x	y	z
x	-4.650	0.649	0.000
y	0.649	2.162	0.000
z	0.000	0.000	2.488

Polar
3z²-r²	4.977
x²-y²	-4.542
xy	0.649
xz	0.000
yz	0.000

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

	x	y	z
x	4.248	-0.067	0.000
y	-0.067	9.798	0.000
z	0.000	0.000	7.351

<r²> (average value of r²) Å²

<r²>	85.869
(<r²>)^1/2	9.267

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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