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 B3LYP/6-31G**

	hartrees
Energy at 0K	-156.001662
Energy at 298.15K	-156.007037
Nuclear repulsion energy	103.587476

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3118	0.00
2	A_g	3159	3035	0.00
3	A_g	3143	3020	0.00
4	A_g	1726	1659	0.00
5	A_g	1486	1428	0.00
6	A_g	1322	1270	0.00
7	A_g	1235	1187	0.00
8	A_g	905	869	0.00
9	A_g	517	497	0.00
10	A_u	1063	1021	24.80
11	A_u	931	894	74.60
12	A_u	540	519	7.57
13	A_u	178	171	0.20
14	B_g	1003	963	0.00
15	B_g	934	898	0.00
16	B_g	782	751	0.00
17	B_u	3246	3119	30.09
18	B_u	3158	3034	6.35
19	B_u	3153	3029	30.42
20	B_u	1673	1607	12.61
21	B_u	1426	1370	3.05
22	B_u	1324	1272	1.96
23	B_u	1006	966	2.27
24	B_u	299	287	2.60

Unscaled Zero Point Vibrational Energy (zpe) 18725.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 17991.0 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 B3LYP/6-31G**

A	B	C
1.41233	0.14715	0.13327

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.729
C2	0.000	-0.729
C3	1.107	1.484
C4	-1.107	-1.484
H5	-0.978	1.211
H6	0.978	-1.211
H7	1.058	2.568
H8	2.098	1.039
H9	-1.058	-2.568
H10	-2.098	-1.039

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4573	1.3401	2.4742	1.0900	2.1718	2.1223	2.1211	3.4625	2.7433
C2	1.4573		2.4742	1.3401	2.1718	1.0900	3.4625	2.7433	2.1223	2.1211
C3	1.3401	2.4742		3.7029	2.1023	2.6981	1.0849	1.0871	4.5945	4.0789
C4	2.4742	1.3401	3.7029		2.6981	2.1023	4.5945	4.0789	1.0849	1.0871
H5	1.0900	2.1718	2.1023	2.6981		3.1123	2.4470	3.0808	3.7797	2.5130
H6	2.1718	1.0900	2.6981	2.1023	3.1123		3.7797	2.5130	2.4470	3.0808
H7	2.1223	3.4625	1.0849	4.5945	2.4470	3.7797		1.8496	5.5554	4.7930
H8	2.1211	2.7433	1.0871	4.0789	3.0808	2.5130	1.8496		4.7930	4.6826
H9	3.4625	2.1223	4.5945	1.0849	3.7797	2.4470	5.5554	4.7930		1.8496
H10	2.7433	2.1211	4.0789	1.0871	2.5130	3.0808	4.7930	4.6826	1.8496

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	124.321	C1	C2	H6	116.252
C1	C3	H7	121.768	C1	C3	H8	121.475
C2	C1	C3	124.321	C2	C1	H5	116.252
C2	C4	H9	121.768	C2	C4	H10	121.475
C3	C1	H5	119.427	C4	C2	H6	119.427
H7	C3	H8	116.756	H9	C4	H10	116.756

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	-0.029
3	C	-0.253
4	C	-0.253
5	H	0.082
6	H	0.082
7	H	0.102
8	H	0.098
9	H	0.102
10	H	0.098

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	-22.724	-0.097	0.000
y	-0.097	-22.826	0.000
z	0.000	0.000	-27.866

Traceless
	x	y	z
x	2.622	-0.097	0.000
y	-0.097	2.469	0.000
z	0.000	0.000	-5.091

Polar
3z²-r²	-10.182
x²-y²	0.102
xy	-0.097
xz	0.000
yz	0.000

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

	x	y	z
x	8.387	2.961	0.000
y	2.961	9.062	0.000
z	0.000	0.000	2.378

<r²> (average value of r²) Å²

<r²>	94.028
(<r²>)^1/2	9.697

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-155.996050
Energy at 298.15K	-156.001368
HF Energy	-155.996050
Nuclear repulsion energy	104.657719

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3119	8.01
2	A	3163	3039	0.27
3	A	3151	3027	32.46
4	A	1692	1626	1.69
5	A	1476	1418	6.93
6	A	1351	1298	0.12
7	A	1072	1030	0.01
8	A	1024	984	1.13
9	A	937	900	3.66
10	A	890	856	0.38
11	A	758	728	2.72
12	A	275	265	0.00
13	A	157	150	0.15
14	B	3244	3117	20.94
15	B	3158	3035	6.06
16	B	3140	3016	11.87
17	B	1716	1648	2.13
18	B	1447	1390	1.38
19	B	1316	1265	0.37
20	B	1110	1066	5.94
21	B	1036	995	23.92
22	B	938	901	67.13
23	B	614	590	5.09
24	B	478	459	9.94

Unscaled Zero Point Vibrational Energy (zpe) 18693.9 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 17961.1 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 B3LYP/6-31G**

A	B	C
0.71772	0.18706	0.15124

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	0.729	0.554
C2	-0.092	-0.729	0.554
C3	-0.092	1.542	-0.494
C4	0.092	-1.542	-0.494
H5	0.384	1.168	1.508
H6	-0.384	-1.168	1.508
H7	0.084	2.610	-0.419
H8	-0.435	1.167	-1.454
H9	-0.084	-2.610	-0.419
H10	0.435	-1.167	-1.454

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4699	1.3387	2.5010	1.0900	2.1763	2.1177	2.1219	3.4825	2.7833
C2	1.4699		2.5010	1.3387	2.1763	1.0900	3.4825	2.7833	2.1177	2.1219
C3	1.3387	2.5010		3.0886	2.0912	3.3817	1.0853	1.0864	4.1521	2.9217
C4	2.5010	1.3387	3.0886		3.3817	2.0912	4.1521	2.9217	1.0853	1.0864
H5	1.0900	2.1763	2.0912	3.3817		2.4596	2.4253	3.0733	4.2671	3.7722
H6	2.1763	1.0900	3.3817	2.0912	2.4596		4.2671	3.7722	2.4253	3.0733
H7	2.1177	3.4825	1.0853	4.1521	2.4253	4.2671		1.8501	5.2225	3.9318
H8	2.1219	2.7833	1.0864	2.9217	3.0733	3.7722	1.8501		3.9318	2.4911
H9	3.4825	2.1177	4.1521	1.0853	4.2671	2.4253	5.2225	3.9318		1.8501
H10	2.7833	2.1219	2.9217	1.0864	3.7722	3.0733	3.9318	2.4911	1.8501

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	125.805	C1	C2	H6	115.669
C1	C3	H7	121.419	C1	C3	H8	121.739
C2	C1	C3	125.805	C2	C1	H5	115.669
C2	C4	H9	121.419	C2	C4	H10	121.739
C3	C1	H5	118.515	C4	C2	H6	118.515
H7	C3	H8	116.837	H9	C4	H10	116.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	C	-0.053
3	C	-0.234
4	C	-0.234
5	H	0.088
6	H	0.088
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100

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	0.116	0.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.385	0.599	0.000
y	0.599	-22.951	0.000
z	0.000	0.000	-22.833

Traceless
	x	y	z
x	-4.492	0.599	0.000
y	0.599	2.157	0.000
z	0.000	0.000	2.335

Polar
3z²-r²	4.670
x²-y²	-4.433
xy	0.599
xz	0.000
yz	0.000

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

	x	y	z
x	2.741	0.037	0.000
y	0.037	9.052	0.000
z	0.000	0.000	6.685

<r²> (average value of r²) Å²

<r²>	85.838
(<r²>)^1/2	9.265

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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