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/6-31G*

	hartrees
Energy at 0K	-155.903509
Energy at 298.15K	-155.908848
HF Energy	-155.903509
Nuclear repulsion energy	103.788498

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3096	0.00
2	A_g	3184	3015	0.00
3	A_g	3172	3004	0.00
4	A_g	1769	1676	0.00
5	A_g	1492	1413	0.00
6	A_g	1329	1259	0.00
7	A_g	1239	1174	0.00
8	A_g	909	861	0.00
9	A_g	515	488	0.00
10	A_u	1068	1011	28.53
11	A_u	953	903	86.73
12	A_u	532	504	10.59
13	A_u	163	154	0.28
14	B_g	1014	960	0.00
15	B_g	956	905	0.00
16	B_g	784	742	0.00
17	B_u	3269	3096	20.43
18	B_u	3186	3017	7.72
19	B_u	3177	3009	17.23
20	B_u	1705	1615	10.56
21	B_u	1436	1360	4.64
22	B_u	1323	1253	2.23
23	B_u	1003	950	2.67
24	B_u	292	277	2.47

Unscaled Zero Point Vibrational Energy (zpe) 18869.0 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 17869.0 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/6-31G*

A	B	C
1.40141	0.14829	0.13410

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.329	0.653
C2	0.329	-0.653
C3	0.329	1.814
C4	-0.329	-1.814
H5	-1.418	0.645
H6	1.418	-0.645
H7	-0.192	2.766
H8	1.415	1.846
H9	0.192	-2.766
H10	-1.415	-1.846

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4616	1.3347	2.4671	1.0896	2.1760	2.1176	2.1134	3.4580	2.7252
C2	1.4616		2.4671	1.3347	2.1760	1.0896	3.4580	2.7252	2.1176	2.1134
C3	1.3347	2.4671		3.6877	2.1023	2.6896	1.0846	1.0871	4.5823	4.0550
C4	2.4671	1.3347	3.6877		2.6896	2.1023	4.5823	4.0550	1.0846	1.0871
H5	1.0896	2.1760	2.1023	2.6896		3.1158	2.4502	3.0779	3.7716	2.4911
H6	2.1760	1.0896	2.6896	2.1023	3.1158		3.7716	2.4911	2.4502	3.0779
H7	2.1176	3.4580	1.0846	4.5823	2.4502	3.7716		1.8516	5.5451	4.7718
H8	2.1134	2.7252	1.0871	4.0550	3.0779	2.4911	1.8516		4.7718	4.6529
H9	3.4580	2.1176	4.5823	1.0846	3.7716	2.4502	5.5451	4.7718		1.8516
H10	2.7252	2.1134	4.0550	1.0871	2.4911	3.0779	4.7718	4.6529	1.8516

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	123.769	C1	C2	H6	116.306
C1	C3	H7	121.814	C1	C3	H8	121.195
C2	C1	C3	123.769	C2	C1	H5	116.306
C2	C4	H9	121.814	C2	C4	H10	121.195
C3	C1	H5	119.925	C4	C2	H6	119.925
H7	C3	H8	116.992	H9	C4	H10	116.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.096
3	C	-0.388
4	C	-0.388
5	H	0.156
6	H	0.156
7	H	0.166
8	H	0.161
9	H	0.166
10	H	0.161

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	-22.531	0.040	0.000
y	0.040	-22.635	0.000
z	0.000	0.000	-28.216

Traceless
	x	y	z
x	2.894	0.040	0.000
y	0.040	2.738	0.000
z	0.000	0.000	-5.633

Polar
3z²-r²	-11.265
x²-y²	0.104
xy	0.040
xz	0.000
yz	0.000

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

	x	y	z
x	6.115	1.513	0.000
y	1.513	10.725	0.000
z	0.000	0.000	2.302

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-155.899163
Energy at 298.15K	-155.904574
HF Energy	-155.899163
Nuclear repulsion energy	105.034370

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3106	5.62
2	A	3203	3033	5.37
3	A	3189	3020	15.61
4	A	1738	1646	1.14
5	A	1489	1410	8.48
6	A	1356	1284	0.01
7	A	1082	1025	0.12
8	A	1032	977	2.02
9	A	970	919	5.65
10	A	906	858	0.32
11	A	767	726	4.95
12	A	290	275	0.00
13	A	191	181	0.07
14	B	3279	3105	15.47
15	B	3195	3026	8.13
16	B	3184	3015	6.57
17	B	1748	1656	2.14
18	B	1455	1378	1.26
19	B	1322	1252	0.51
20	B	1111	1052	4.91
21	B	1050	994	28.79
22	B	969	917	71.77
23	B	627	593	6.79
24	B	476	451	12.37

Unscaled Zero Point Vibrational Energy (zpe) 18953.4 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 17948.9 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/6-31G*

A	B	C
0.71071	0.19012	0.15409

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.109	0.728	0.557
C2	-0.109	-0.728	0.557
C3	-0.109	1.522	-0.493
C4	0.109	-1.522	-0.493
H5	0.457	1.166	1.491
H6	-0.457	-1.166	1.491
H7	0.091	2.588	-0.450
H8	-0.507	1.128	-1.424
H9	-0.091	-2.588	-0.450
H10	0.507	-1.128	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4728	1.3336	2.4830	1.0892	2.1868	2.1148	2.1124	3.4714	2.7439
C2	1.4728		2.4830	1.3336	2.1868	1.0892	3.4714	2.7439	2.1148	2.1124
C3	1.3336	2.4830		3.0521	2.0935	3.3590	1.0850	1.0867	4.1103	2.8762
C4	2.4830	1.3336	3.0521		3.3590	2.0935	4.1103	2.8762	1.0850	1.0867
H5	1.0892	2.1868	2.0935	3.3590		2.5049	2.4343	3.0707	4.2616	3.7101
H6	2.1868	1.0892	3.3590	2.0935	2.5049		4.2616	3.7101	2.4343	3.0707
H7	2.1148	3.4714	1.0850	4.1103	2.4343	4.2616		1.8533	5.1789	3.8643
H8	2.1124	2.7439	1.0867	2.8762	3.0707	3.7101	1.8533		3.8643	2.4742
H9	3.4714	2.1148	4.1103	1.0850	4.2616	2.4343	5.1789	3.8643		1.8533
H10	2.7439	2.1124	2.8762	1.0867	3.7101	3.0707	3.8643	2.4742	1.8533

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	124.375	C1	C2	H6	116.406
C1	C3	H7	121.603	C1	C3	H8	121.228
C2	C1	C3	124.375	C2	C1	H5	116.406
C2	C4	H9	121.603	C2	C4	H10	121.228
C3	C1	H5	119.213	C4	C2	H6	119.213
H7	C3	H8	117.164	H9	C4	H10	117.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	-0.363
4	C	-0.363
5	H	0.160
6	H	0.160
7	H	0.164
8	H	0.162
9	H	0.164
10	H	0.162

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	0.107	0.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.510	0.757	0.000
y	0.757	-22.846	0.000
z	0.000	0.000	-22.838

Traceless
	x	y	z
x	-4.668	0.757	0.000
y	0.757	2.328	0.000
z	0.000	0.000	2.340

Polar
3z²-r²	4.681
x²-y²	-4.664
xy	0.757
xz	0.000
yz	0.000

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

	x	y	z
x	2.807	0.061	0.000
y	0.061	8.490	0.000
z	0.000	0.000	6.567

<r²> (average value of r²) Å²

<r²>	84.839
(<r²>)^1/2	9.211

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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