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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-155.967121
Energy at 298.15K	-155.972530
Nuclear repulsion energy	103.571402

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3133	0.00
2	A_g	3175	3043	0.00
3	A_g	3165	3033	0.00
4	A_g	1729	1657	0.00
5	A_g	1465	1404	0.00
6	A_g	1311	1257	0.00
7	A_g	1231	1179	0.00
8	A_g	907	869	0.00
9	A_g	516	495	0.00
10	A_u	1055	1011	36.08
11	A_u	953	913	84.66
12	A_u	541	519	13.10
13	A_u	181	174	0.72
14	B_g	1004	962	0.00
15	B_g	951	912	0.00
16	B_g	785	752	0.00
17	B_u	3269	3133	20.34
18	B_u	3182	3049	12.38
19	B_u	3168	3036	14.75
20	B_u	1667	1597	23.19
21	B_u	1407	1349	5.87
22	B_u	1311	1256	2.18
23	B_u	993	952	2.01
24	B_u	296	283	2.90

Unscaled Zero Point Vibrational Energy (zpe) 18764.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 17982.2 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/aug-cc-pVDZ

A	B	C
1.40352	0.14755	0.13351

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.327	0.650
C2	0.327	-0.650
C3	0.327	1.820
C4	-0.327	-1.820
H5	-1.420	0.646
H6	1.420	-0.646
H7	-0.205	2.770
H8	1.417	1.861
H9	0.205	-2.770
H10	-1.417	-1.861

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4546	1.3406	2.4700	1.0933	2.1749	2.1235	2.1229	3.4607	2.7372
C2	1.4546		2.4700	1.3406	2.1749	1.0933	3.4607	2.7372	2.1235	2.1229
C3	1.3406	2.4700		3.6988	2.1050	2.6976	1.0885	1.0906	4.5917	4.0733
C4	2.4700	1.3406	3.6988		2.6976	2.1050	4.5917	4.0733	1.0885	1.0906
H5	1.0933	2.1749	2.1050	2.6976		3.1200	2.4468	3.0860	3.7827	2.5069
H6	2.1749	1.0933	2.6976	2.1050	3.1200		3.7827	2.5069	2.4468	3.0860
H7	2.1235	3.4607	1.0885	4.5917	2.4468	3.7827		1.8592	5.5548	4.7867
H8	2.1229	2.7372	1.0906	4.0733	3.0860	2.5069	1.8592		4.7867	4.6778
H9	3.4607	2.1235	4.5917	1.0885	3.7827	2.4468	5.5548	4.7867		1.8592
H10	2.7372	2.1229	4.0733	1.0906	2.5069	3.0860	4.7867	4.6778	1.8592

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	124.120	C1	C2	H6	116.495
C1	C3	H7	121.551	C1	C3	H8	121.324
C2	C1	C3	124.120	C2	C1	H5	116.495
C2	C4	H9	121.551	C2	C4	H10	121.324
C3	C1	H5	119.385	C4	C2	H6	119.385
H7	C3	H8	117.125	H9	C4	H10	117.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.216
2	C	1.216
3	C	0.285
4	C	0.285
5	H	-0.646
6	H	-0.646
7	H	-0.411
8	H	-0.445
9	H	-0.411
10	H	-0.445

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	-22.849	0.027	0.000
y	0.027	-23.213	0.000
z	0.000	0.000	-29.065

Traceless
	x	y	z
x	3.291	0.027	0.000
y	0.027	2.744	0.000
z	0.000	0.000	-6.034

Polar
3z²-r²	-12.069
x²-y²	0.365
xy	0.027
xz	0.000
yz	0.000

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

	x	y	z
x	7.117	1.518	0.000
y	1.518	12.759	0.000
z	0.000	0.000	5.469

<r²> (average value of r²) Å²

<r²>	94.268
(<r²>)^1/2	9.709

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-155.961482
Energy at 298.15K	-155.966830
HF Energy	-155.961482
Nuclear repulsion energy	104.666929

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3133	4.71
2	A	3184	3051	7.64
3	A	3169	3037	16.75
4	A	1702	1631	1.95
5	A	1458	1397	11.86
6	A	1338	1283	0.04
7	A	1069	1024	0.06
8	A	1011	969	2.35
9	A	955	915	7.64
10	A	896	858	0.79
11	A	758	726	3.62
12	A	270	259	0.00
13	A	165	158	0.26
14	B	3268	3132	14.36
15	B	3173	3040	8.56
16	B	3165	3033	4.02
17	B	1709	1638	7.56
18	B	1426	1366	2.60
19	B	1307	1253	0.37
20	B	1099	1053	4.70
21	B	1026	984	29.65
22	B	956	916	77.11
23	B	618	592	9.79
24	B	468	449	15.57

Unscaled Zero Point Vibrational Energy (zpe) 18729.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 17948.8 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/aug-cc-pVDZ

A	B	C
0.71788	0.18702	0.15195

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	0.726	0.551
C2	-0.103	-0.726	0.551
C3	-0.103	1.540	-0.491
C4	0.103	-1.540	-0.491
H5	0.431	1.162	1.498
H6	-0.431	-1.162	1.498
H7	0.089	2.609	-0.418
H8	-0.485	1.167	-1.441
H9	-0.089	-2.609	-0.418
H10	0.485	-1.167	-1.441

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4662	1.3388	2.4943	1.0933	2.1789	2.1182	2.1240	3.4784	2.7748
C2	1.4662		2.4943	1.3388	2.1789	1.0933	3.4784	2.7748	2.1182	2.1240
C3	1.3388	2.4943		3.0872	2.0944	3.3720	1.0887	1.0900	4.1502	2.9287
C4	2.4943	1.3388	3.0872		3.3720	2.0944	4.1502	2.9287	1.0887	1.0900
H5	1.0933	2.1789	2.0944	3.3720		2.4794	2.4254	3.0793	4.2624	3.7512
H6	2.1789	1.0933	3.3720	2.0944	2.4794		4.2624	3.7512	2.4254	3.0793
H7	2.1182	3.4784	1.0887	4.1502	2.4254	4.2624		1.8595	5.2217	3.9326
H8	2.1240	2.7748	1.0900	2.9287	3.0793	3.7512	1.8595		3.9326	2.5277
H9	3.4784	2.1182	4.1502	1.0887	4.2624	2.4254	5.2217	3.9326		1.8595
H10	2.7748	2.1240	2.9287	1.0900	3.7512	3.0793	3.9326	2.5277	1.8595

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	125.493	C1	C2	H6	115.945
C1	C3	H7	121.179	C1	C3	H8	121.631
C2	C1	C3	125.493	C2	C1	H5	115.945
C2	C4	H9	121.179	C2	C4	H10	121.631
C3	C1	H5	118.547	C4	C2	H6	118.547
H7	C3	H8	117.181	H9	C4	H10	117.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.925
2	C	0.925
3	C	0.396
4	C	0.396
5	H	-0.501
6	H	-0.501
7	H	-0.385
8	H	-0.434
9	H	-0.385
10	H	-0.434

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	0.100	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.322	0.731	0.000
y	0.731	-23.455	0.000
z	0.000	0.000	-23.215

Traceless
	x	y	z
x	-4.987	0.731	0.000
y	0.731	2.314	0.000
z	0.000	0.000	2.673

Polar
3z²-r²	5.346
x²-y²	-4.867
xy	0.731
xz	0.000
yz	0.000

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

	x	y	z
x	5.594	-0.145	0.000
y	-0.145	10.321	0.000
z	0.000	0.000	7.796

<r²> (average value of r²) Å²

<r²>	86.093
(<r²>)^1/2	9.279

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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