CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-155.996819
Energy at 298.15K	-156.002182
HF Energy	-155.996819
Nuclear repulsion energy	105.197329

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3107	4.55
2	A	3173	3027	2.91
3	A	3162	3017	20.12
4	A	1699	1621	2.27
5	A	1471	1403	11.60
6	A	1350	1288	0.03
7	A	1076	1026	0.01
8	A	1024	977	2.21
9	A	956	912	7.42
10	A	895	854	0.91
11	A	764	729	4.21
12	A	273	260	0.00
13	A	165	157	0.23
14	B	3255	3105	13.18
15	B	3166	3020	4.79
16	B	3155	3009	7.22
17	B	1714	1635	5.50
18	B	1441	1375	2.52
19	B	1318	1257	0.30
20	B	1110	1059	6.42
21	B	1039	991	28.76
22	B	958	914	89.88
23	B	623	595	9.25
24	B	472	450	15.96

Unscaled Zero Point Vibrational Energy (zpe) 18757.3 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 17894.4 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 mPW1PW91/TZVP

A	B	C
0.72664	0.18861	0.15333

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.724	0.548
C2	-0.102	-0.724	0.548
C3	-0.102	1.534	-0.488
C4	0.102	-1.534	-0.488
H5	0.427	1.156	1.491
H6	-0.427	-1.156	1.491
H7	0.088	2.597	-0.417
H8	-0.480	1.163	-1.433
H9	-0.088	-2.597	-0.417
H10	0.480	-1.163	-1.433

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4623	1.3305	2.4838	1.0869	2.1689	2.1064	2.1113	3.4631	2.7620
C2	1.4623		2.4838	1.3305	2.1689	1.0869	3.4631	2.7620	2.1064	2.1113
C3	1.3305	2.4838		3.0738	2.0827	3.3549	1.0824	1.0837	4.1308	2.9160
C4	2.4838	1.3305	3.0738		3.3549	2.0827	4.1308	2.9160	1.0824	1.0837
H5	1.0869	2.1689	2.0827	3.3549		2.4652	2.4140	3.0618	4.2411	3.7324
H6	2.1689	1.0869	3.3549	2.0827	2.4652		4.2411	3.7324	2.4140	3.0618
H7	2.1064	3.4631	1.0824	4.1308	2.4140	4.2411		1.8475	5.1962	3.9142
H8	2.1113	2.7620	1.0837	2.9160	3.0618	3.7324	1.8475		3.9142	2.5162
H9	3.4631	2.1064	4.1308	1.0824	4.2411	2.4140	5.1962	3.9142		1.8475
H10	2.7620	2.1113	2.9160	1.0837	3.7324	3.0618	3.9142	2.5162	1.8475

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	125.523	C1	C2	H6	115.819
C1	C3	H7	121.280	C1	C3	H8	121.647
C2	C1	C3	125.523	C2	C1	H5	115.819
C2	C4	H9	121.280	C2	C4	H10	121.647
C3	C1	H5	118.642	C4	C2	H6	118.642
H7	C3	H8	117.066	H9	C4	H10	117.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.103
3	C	-0.270
4	C	-0.270
5	H	0.125
6	H	0.125
7	H	0.119
8	H	0.129
9	H	0.119
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	0.112	0.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.215	0.766	0.000
y	0.766	-23.177	0.000
z	0.000	0.000	-23.053

Traceless
	x	y	z
x	-5.100	0.766	0.000
y	0.766	2.457	0.000
z	0.000	0.000	2.643

Polar
3z²-r²	5.285
x²-y²	-5.038
xy	0.766
xz	0.000
yz	0.000

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

	x	y	z
x	4.474	-0.138	0.000
y	-0.138	9.552	0.000
z	0.000	0.000	7.287

<r²> (average value of r²) Å²

<r²>	85.325
(<r²>)^1/2	9.237

	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: mPW1PW91/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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