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 M06-2X/3-21G*

	hartrees
Energy at 0K	-155.052301
Energy at 298.15K	-155.057733
HF Energy	-155.052301
Nuclear repulsion energy	103.697842

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3065	0.00
2	A_g	3154	2988	0.00
3	A_g	3135	2970	0.00
4	A_g	1743	1651	0.00
5	A_g	1526	1446	0.00
6	A_g	1361	1290	0.00
7	A_g	1256	1189	0.00
8	A_g	909	861	0.00
9	A_g	541	512	0.00
10	A_u	1090	1032	38.21
11	A_u	1003	950	120.02
12	A_u	548	519	17.58
13	A_u	149	142	0.47
14	B_g	1049	994	0.00
15	B_g	1001	948	0.00
16	B_g	798	756	0.00
17	B_u	3236	3066	13.44
18	B_u	3154	2988	1.85
19	B_u	3147	2981	10.89
20	B_u	1694	1604	11.29
21	B_u	1474	1396	5.79
22	B_u	1371	1299	1.80
23	B_u	1053	998	5.33
24	B_u	310	294	1.59

Unscaled Zero Point Vibrational Energy (zpe) 18970.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17968.7 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 M06-2X/3-21G*

A	B	C
1.39811	0.14791	0.13376

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.330	0.656
C2	0.330	-0.656
C3	0.330	1.816
C4	-0.330	-1.816
H5	-1.418	0.645
H6	1.418	-0.645
H7	-0.187	2.768
H8	1.415	1.848
H9	0.187	-2.768
H10	-1.415	-1.848

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4681	1.3350	2.4717	1.0878	2.1788	2.1173	2.1138	3.4626	2.7286
C2	1.4681		2.4717	1.3350	2.1788	1.0878	3.4626	2.7286	2.1173	2.1138
C3	1.3350	2.4717		3.6916	2.1039	2.6908	1.0833	1.0858	4.5864	4.0584
C4	2.4717	1.3350	3.6916		2.6908	2.1039	4.5864	4.0584	1.0833	1.0858
H5	1.0878	2.1788	2.1039	2.6908		3.1154	2.4541	3.0779	3.7716	2.4930
H6	2.1788	1.0878	2.6908	2.1039	3.1154		3.7716	2.4930	2.4541	3.0779
H7	2.1173	3.4626	1.0833	4.5864	2.4541	3.7716		1.8477	5.5489	4.7767
H8	2.1138	2.7286	1.0858	4.0584	3.0779	2.4930	1.8477		4.7767	4.6553
H9	3.4626	2.1173	4.5864	1.0833	3.7716	2.4541	5.5489	4.7767		1.8477
H10	2.7286	2.1138	4.0584	1.0858	2.4930	3.0779	4.7767	4.6553	1.8477

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	123.640	C1	C2	H6	116.168
C1	C3	H7	121.868	C1	C3	H8	121.316
C2	C1	C3	123.640	C2	C1	H5	116.168
C2	C4	H9	121.868	C2	C4	H10	121.316
C3	C1	H5	120.192	C4	C2	H6	120.192
H7	C3	H8	116.817	H9	C4	H10	116.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.218
3	C	-0.387
4	C	-0.387
5	H	0.205
6	H	0.205
7	H	0.203
8	H	0.197
9	H	0.203
10	H	0.197

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	-22.514	0.143	0.000
y	0.143	-22.455	0.000
z	0.000	0.000	-28.914

Traceless
	x	y	z
x	3.170	0.143	0.000
y	0.143	3.259	0.000
z	0.000	0.000	-6.429

Polar
3z²-r²	-12.858
x²-y²	-0.060
xy	0.143
xz	0.000
yz	0.000

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

	x	y	z
x	5.682	1.558	0.000
y	1.558	10.188	0.000
z	0.000	0.000	1.669

<r²> (average value of r²) Å²

<r²>	93.816
(<r²>)^1/2	9.686

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-155.048642
Energy at 298.15K	-155.054145
HF Energy	-155.048642
Nuclear repulsion energy	105.003590

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3098	4.01
2	A	3195	3026	1.64
3	A	3180	3013	7.93
4	A	1713	1623	1.59
5	A	1520	1440	11.09
6	A	1387	1314	0.14
7	A	1110	1051	0.15
8	A	1053	997	0.64
9	A	1017	963	9.40
10	A	898	850	0.34
11	A	784	742	5.99
12	A	300	284	0.02
13	A	188	178	0.05
14	B	3269	3096	10.33
15	B	3188	3020	5.11
16	B	3174	3006	4.68
17	B	1736	1645	1.73
18	B	1500	1421	2.39
19	B	1356	1285	0.27
20	B	1153	1093	8.22
21	B	1065	1008	29.43
22	B	1018	965	104.57
23	B	654	619	8.00
24	B	494	467	17.48

Unscaled Zero Point Vibrational Energy (zpe) 19110.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 18101.5 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 M06-2X/3-21G*

A	B	C
0.70670	0.19036	0.15425

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.731	0.558
C2	-0.112	-0.731	0.558
C3	-0.112	1.519	-0.494
C4	0.112	-1.519	-0.494
H5	0.468	1.162	1.491
H6	-0.468	-1.162	1.491
H7	0.086	2.585	-0.461
H8	-0.517	1.122	-1.419
H9	-0.086	-2.585	-0.461
H10	0.517	-1.122	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4789	1.3337	2.4842	1.0877	2.1889	2.1156	2.1120	3.4743	2.7404
C2	1.4789		2.4842	1.3337	2.1889	1.0877	3.4743	2.7404	2.1156	2.1120
C3	1.3337	2.4842		3.0472	2.0985	3.3554	1.0837	1.0859	4.1042	2.8690
C4	2.4842	1.3337	3.0472		3.3554	2.0985	4.1042	2.8690	1.0837	1.0859
H5	1.0877	2.1889	2.0985	3.3554		2.5063	2.4454	3.0732	4.2611	3.7004
H6	2.1889	1.0877	3.3554	2.0985	2.5063		4.2611	3.7004	2.4454	3.0732
H7	2.1156	3.4743	1.0837	4.1042	2.4454	4.2611		1.8495	5.1719	3.8528
H8	2.1120	2.7404	1.0859	2.8690	3.0732	3.7004	1.8495		3.8528	2.4712
H9	3.4743	2.1156	4.1042	1.0837	4.2611	2.4454	5.1719	3.8528		1.8495
H10	2.7404	2.1120	2.8690	1.0859	3.7004	3.0732	3.8528	2.4712	1.8495

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	123.990	C1	C2	H6	116.208
C1	C3	H7	121.782	C1	C3	H8	121.252
C2	C1	C3	123.990	C2	C1	H5	116.208
C2	C4	H9	121.782	C2	C4	H10	121.252
C3	C1	H5	119.798	C4	C2	H6	119.798
H7	C3	H8	116.959	H9	C4	H10	116.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.230
3	C	-0.381
4	C	-0.381
5	H	0.210
6	H	0.210
7	H	0.201
8	H	0.199
9	H	0.201
10	H	0.199

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	0.052	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.094	0.825	0.000
y	0.825	-22.819	0.000
z	0.000	0.000	-22.887

Traceless
	x	y	z
x	-5.241	0.825	0.000
y	0.825	2.671	0.000
z	0.000	0.000	2.569

Polar
3z²-r²	5.139
x²-y²	-5.275
xy	0.825
xz	0.000
yz	0.000

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

	x	y	z
x	2.240	0.053	0.000
y	0.053	7.949	0.000
z	0.000	0.000	6.142

<r²> (average value of r²) Å²

<r²>	84.918
(<r²>)^1/2	9.215

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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