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 HSEh1PBE/3-21G

	hartrees
Energy at 0K	-154.950935
Energy at 298.15K	-154.956390
HF Energy	-154.950935
Nuclear repulsion energy	103.779708

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3146	0.00
2	A_g	3178	3061	0.00
3	A_g	3166	3050	0.00
4	A_g	1729	1665	0.00
5	A_g	1522	1466	0.00
6	A_g	1356	1307	0.00
7	A_g	1261	1215	0.00
8	A_g	914	881	0.00
9	A_g	541	521	0.00
10	A_u	1076	1037	42.11
11	A_u	970	934	127.33
12	A_u	543	523	16.38
13	A_u	175	169	0.53
14	B_g	1027	989	0.00
15	B_g	969	933	0.00
16	B_g	795	766	0.00
17	B_u	3267	3147	21.50
18	B_u	3182	3066	9.37
19	B_u	3175	3059	12.42
20	B_u	1682	1621	13.27
21	B_u	1468	1415	6.46
22	B_u	1369	1318	1.92
23	B_u	1048	1010	5.73
24	B_u	306	295	1.86

Unscaled Zero Point Vibrational Energy (zpe) 18992.5 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 18295.5 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 HSEh1PBE/3-21G

A	B	C
1.40660	0.14815	0.13403

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.328	0.650
C2	0.328	-0.650
C3	0.328	1.816
C4	-0.328	-1.816
H5	-1.417	0.640
H6	1.417	-0.640
H7	-0.195	2.766
H8	1.414	1.854
H9	0.195	-2.766
H10	-1.414	-1.854

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4565	1.3372	2.4662	1.0892	2.1702	2.1200	2.1170	3.4563	2.7295
C2	1.4565		2.4662	1.3372	2.1702	1.0892	3.4563	2.7295	2.1200	2.1170
C3	1.3372	2.4662		3.6904	2.1037	2.6869	1.0845	1.0869	4.5840	4.0620
C4	2.4662	1.3372	3.6904		2.6869	2.1037	4.5840	4.0620	1.0845	1.0869
H5	1.0892	2.1702	2.1037	2.6869		3.1097	2.4520	3.0800	3.7686	2.4941
H6	2.1702	1.0892	2.6869	2.1037	3.1097		3.7686	2.4941	2.4520	3.0800
H7	2.1200	3.4563	1.0845	4.5840	2.4520	3.7686		1.8495	5.5461	4.7781
H8	2.1170	2.7295	1.0869	4.0620	3.0800	2.4941	1.8495		4.7781	4.6629
H9	3.4563	2.1200	4.5840	1.0845	3.7686	2.4520	5.5461	4.7781		1.8495
H10	2.7295	2.1170	4.0620	1.0869	2.4941	3.0800	4.7781	4.6629	1.8495

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	123.900	C1	C2	H6	116.222
C1	C3	H7	121.842	C1	C3	H8	121.350
C2	C1	C3	123.900	C2	C1	H5	116.222
C2	C4	H9	121.842	C2	C4	H10	121.350
C3	C1	H5	119.878	C4	C2	H6	119.878
H7	C3	H8	116.808	H9	C4	H10	116.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.222
2	C	-0.222
3	C	-0.420
4	C	-0.420
5	H	0.217
6	H	0.217
7	H	0.215
8	H	0.210
9	H	0.215
10	H	0.210

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	-22.268	0.085	0.000
y	0.085	-22.284	0.000
z	0.000	0.000	-28.848

Traceless
	x	y	z
x	3.298	0.085	0.000
y	0.085	3.274	0.000
z	0.000	0.000	-6.572

Polar
3z²-r²	-13.144
x²-y²	0.016
xy	0.085
xz	0.000
yz	0.000

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

	x	y	z
x	5.717	1.523	0.000
y	1.523	10.619	0.000
z	0.000	0.000	1.697

<r²> (average value of r²) Å²

<r²>	93.589
(<r²>)^1/2	9.674

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-154.946069
Energy at 298.15K	-154.951488
HF Energy	-154.946069
Nuclear repulsion energy	105.025470

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3146	4.90
2	A	3185	3068	3.45
3	A	3173	3057	14.49
4	A	1696	1634	1.90
5	A	1510	1455	12.12
6	A	1386	1335	0.00
7	A	1105	1065	0.08
8	A	1037	999	1.09
9	A	975	939	7.70
10	A	898	865	0.89
11	A	772	744	4.93
12	A	285	275	0.03
13	A	166	160	0.08
14	B	3263	3143	16.66
15	B	3177	3060	4.49
16	B	3165	3049	7.08
17	B	1722	1659	1.53
18	B	1490	1435	3.58
19	B	1353	1303	0.09
20	B	1147	1105	9.57
21	B	1050	1011	31.85
22	B	977	941	115.21
23	B	642	618	7.27
24	B	483	465	16.70

Unscaled Zero Point Vibrational Energy (zpe) 18960.8 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 18264.9 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 HSEh1PBE/3-21G

A	B	C
0.71013	0.19033	0.15378

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	0.727	0.558
C2	-0.103	-0.727	0.558
C3	-0.103	1.523	-0.494
C4	0.103	-1.523	-0.494
H5	0.431	1.163	1.500
H6	-0.431	-1.163	1.500
H7	0.087	2.590	-0.446
H8	-0.485	1.132	-1.433
H9	-0.087	-2.590	-0.446
H10	0.485	-1.132	-1.433

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4687	1.3352	2.4839	1.0890	2.1786	2.1166	2.1151	3.4712	2.7509
C2	1.4687		2.4839	1.3352	2.1786	1.0890	3.4712	2.7509	2.1166	2.1151
C3	1.3352	2.4839		3.0531	2.0958	3.3617	1.0850	1.0863	4.1137	2.8772
C4	2.4839	1.3352	3.0531		3.3617	2.0958	4.1137	2.8772	1.0850	1.0863
H5	1.0890	2.1786	2.0958	3.3617		2.4805	2.4381	3.0732	4.2597	3.7253
H6	2.1786	1.0890	3.3617	2.0958	2.4805		4.2597	3.7253	2.4381	3.0732
H7	2.1166	3.4712	1.0850	4.1137	2.4381	4.2597		1.8510	5.1836	3.8718
H8	2.1151	2.7509	1.0863	2.8772	3.0732	3.7253	1.8510		3.8718	2.4633
H9	3.4712	2.1166	4.1137	1.0850	4.2597	2.4381	5.1836	3.8718		1.8510
H10	2.7509	2.1151	2.8772	1.0863	3.7253	3.0732	3.8718	2.4633	1.8510

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	124.654	C1	C2	H6	116.018
C1	C3	H7	121.640	C1	C3	H8	121.389
C2	C1	C3	124.654	C2	C1	H5	116.018
C2	C4	H9	121.640	C2	C4	H10	121.389
C3	C1	H5	119.320	C4	C2	H6	119.320
H7	C3	H8	116.964	H9	C4	H10	116.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.413
4	C	-0.413
5	H	0.220
6	H	0.220
7	H	0.214
8	H	0.213
9	H	0.214
10	H	0.213

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	0.070	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.112	0.807	0.000
y	0.807	-22.564	0.000
z	0.000	0.000	-22.595

Traceless
	x	y	z
x	-5.532	0.807	0.000
y	0.807	2.789	0.000
z	0.000	0.000	2.743

Polar
3z²-r²	5.487
x²-y²	-5.548
xy	0.807
xz	0.000
yz	0.000

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

	x	y	z
x	2.196	0.056	0.000
y	0.056	8.317	0.000
z	0.000	0.000	6.211

<r²> (average value of r²) Å²

<r²>	84.908
(<r²>)^1/2	9.215

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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