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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-155.522481
Energy at 298.15K	-155.527783
HF Energy	-154.958355
Nuclear repulsion energy	103.456976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	3118	0.00
2	A_g	3185	3027	0.00
3	A_g	3174	3016	0.00
4	A_g	1707	1622	0.00
5	A_g	1482	1408	0.00
6	A_g	1313	1248	0.00
7	A_g	1233	1172	0.00
8	A_g	906	861	0.00
9	A_g	514	489	0.00
10	A_u	1044	992	44.98
11	A_u	891	847	73.33
12	A_u	525	499	12.39
13	A_u	155	147	0.35
14	B_g	981	932	0.00
15	B_g	892	847	0.00
16	B_g	754	716	0.00
17	B_u	3281	3118	22.03
18	B_u	3188	3030	11.24
19	B_u	3178	3019	14.95
20	B_u	1641	1559	9.95
21	B_u	1419	1349	4.80
22	B_u	1314	1249	2.01
23	B_u	999	950	1.65
24	B_u	294	279	2.03

Atom	x (Å)	y (Å)
C1	-0.331	0.651
C2	0.331	-0.651
C3	0.331	1.823
C4	-0.331	-1.823
H5	-1.420	0.648
H6	1.420	-0.648
H7	-0.197	2.770
H8	1.417	1.852
H9	0.197	-2.770
H10	-1.417	-1.852

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4600	1.3454	2.4734	1.0896	2.1799	2.1237	2.1203	3.4615	2.7280
C2	1.4600		2.4734	1.3454	2.1799	1.0896	3.4615	2.7280	2.1237	2.1203
C3	1.3454	2.4734		3.7045	2.1084	2.6999	1.0845	1.0866	4.5948	4.0685
C4	2.4734	1.3454	3.7045		2.6999	2.1084	4.5948	4.0685	1.0845	1.0866
H5	1.0896	2.1799	2.1084	2.6999		3.1219	2.4500	3.0819	3.7812	2.4994
H6	2.1799	1.0896	2.6999	2.1084	3.1219		3.7812	2.4994	2.4500	3.0819
H7	2.1237	3.4615	1.0845	4.5948	2.4500	3.7812		1.8566	5.5545	4.7803
H8	2.1203	2.7280	1.0866	4.0685	3.0819	2.4994	1.8566		4.7803	4.6630
H9	3.4615	2.1237	4.5948	1.0845	3.7812	2.4500	5.5545	4.7803		1.8566
H10	2.7280	2.1203	4.0685	1.0866	2.4994	3.0819	4.7803	4.6630	1.8566

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

using model chemistry: MP2/6-311G**

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.630	C1	C2	H6	116.770
C1	C3	H7	121.478	C1	C3	H8	120.975
C2	C1	C3	123.630	C2	C1	H5	116.770
C2	C4	H9	121.478	C2	C4	H10	120.975
C3	C1	H5	119.600	C4	C2	H6	119.600
H7	C3	H8	117.547	H9	C4	H10	117.547

	hartrees
Energy at 0K	-155.518376
Energy at 298.15K	-155.523731
HF Energy	-154.953145
Nuclear repulsion energy	104.722519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3120	4.16
2	A	3196	3036	6.85
3	A	3180	3022	12.63
4	A	1675	1592	1.98
5	A	1474	1401	9.06
6	A	1334	1268	0.00
7	A	1068	1015	0.02
8	A	1002	952	4.64
9	A	916	870	7.35
10	A	898	853	1.35
11	A	748	710	4.73
12	A	275	261	0.00
13	A	188	179	0.10
14	B	3282	3118	17.93
15	B	3186	3027	11.27
16	B	3176	3018	3.70
17	B	1677	1593	2.78
18	B	1439	1368	1.31
19	B	1302	1237	0.40
20	B	1098	1043	3.19
21	B	1026	975	38.83
22	B	913	867	65.08
23	B	623	592	8.25
24	B	460	437	12.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.725	0.557
C2	-0.124	-0.725	0.557
C3	-0.124	1.528	-0.493
C4	0.124	-1.528	-0.493
H5	0.510	1.162	1.477
H6	-0.510	-1.162	1.477
H7	0.096	2.589	-0.454
H8	-0.563	1.135	-1.406
H9	-0.096	-2.589	-0.454
H10	0.563	-1.135	-1.406

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4718	1.3442	2.4856	1.0890	2.1930	2.1203	2.1189	3.4722	2.7395
C2	1.4718		2.4856	1.3442	2.1930	1.0890	3.4722	2.7395	2.1203	2.1189
C3	1.3442	2.4856		3.0654	2.1013	3.3559	1.0848	1.0860	4.1173	2.8975
C4	2.4856	1.3442	3.0654		3.3559	2.1013	4.1173	2.8975	1.0848	1.0860
H5	1.0890	2.1930	2.1013	3.3559		2.5370	2.4366	3.0756	4.2619	3.6861
H6	2.1930	1.0890	3.3559	2.1013	2.5370		4.2619	3.6861	2.4366	3.0756
H7	2.1203	3.4722	1.0848	4.1173	2.4366	4.2619		1.8585	5.1822	3.8725
H8	2.1189	2.7395	1.0860	2.8975	3.0756	3.6861	1.8585		3.8725	2.5342
H9	3.4722	2.1203	4.1173	1.0848	4.2619	2.4366	5.1822	3.8725		1.8585
H10	2.7395	2.1189	2.8975	1.0860	3.6861	3.0756	3.8725	2.5342	1.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.870	C1	C2	H6	117.033
C1	C3	H7	121.237	C1	C3	H8	120.995
C2	C1	C3	123.870	C2	C1	H5	117.033
C2	C4	H9	121.237	C2	C4	H10	120.995
C3	C1	H5	119.082	C4	C2	H6	119.082
H7	C3	H8	117.764	H9	C4	H10	117.764

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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