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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	-155.386564
Energy at 298.15K	-155.392003
HF Energy	-154.919307
Nuclear repulsion energy	103.988407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3350	3094	0.00
2	A_g	3270	3021	0.00
3	A_g	3253	3005	0.00
4	A_g	1833	1693	0.00
5	A_g	1553	1434	0.00
6	A_g	1383	1277	0.00
7	A_g	1289	1191	0.00
8	A_g	939	867	0.00
9	A_g	535	494	0.00
10	A_u	1094	1011	35.35
11	A_u	987	912	88.78
12	A_u	553	511	10.82
13	A_u	158	146	0.14
14	B_g	1045	965	0.00
15	B_g	988	912	0.00
16	B_g	808	746	0.00
17	B_u	3350	3095	30.05
18	B_u	3269	3020	8.30
19	B_u	3260	3011	22.91
20	B_u	1757	1623	10.71
21	B_u	1491	1377	3.97
22	B_u	1386	1280	2.15
23	B_u	1051	970	2.41
24	B_u	307	284	2.38

Atom	x (Å)	y (Å)
C1	0.000	0.731
C2	0.000	-0.731
C3	1.105	1.473
C4	-1.105	-1.473
H5	-0.972	1.214
H6	0.972	-1.214
H7	1.065	2.553
H8	2.090	1.025
H9	-1.065	-2.553
H10	-2.090	-1.025

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4629	1.3306	2.4658	1.0849	2.1747	2.1102	2.1107	3.4529	2.7302
C2	1.4629		2.4658	1.3306	2.1747	1.0849	3.4529	2.7302	2.1102	2.1107
C3	1.3306	2.4658		3.6826	2.0926	2.6904	1.0806	1.0825	4.5736	4.0556
C4	2.4658	1.3306	3.6826		2.6904	2.0926	4.5736	4.0556	1.0806	1.0825
H5	1.0849	2.1747	2.0926	2.6904		3.1101	2.4377	3.0677	3.7682	2.5028
H6	2.1747	1.0849	2.6904	2.0926	3.1101		3.7682	2.5028	2.4377	3.0677
H7	2.1102	3.4529	1.0806	4.5736	2.4377	3.7682		1.8398	5.5326	4.7706
H8	2.1107	2.7302	1.0825	4.0556	3.0677	2.5028	1.8398		4.7706	4.6559
H9	3.4529	2.1102	4.5736	1.0806	3.7682	2.4377	5.5326	4.7706		1.8398
H10	2.7302	2.1107	4.0556	1.0825	2.5028	3.0677	4.7706	4.6559	1.8398

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

using model chemistry: CID/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.870	C1	C2	H6	116.412
C1	C3	H7	121.783	C1	C3	H8	121.678
C2	C1	C3	123.870	C2	C1	H5	116.412
C2	C4	H9	121.783	C2	C4	H10	121.678
C3	C1	H5	119.718	C4	C2	H6	119.718
H7	C3	H8	116.539	H9	C4	H10	116.539

	hartrees
Energy at 0K	-155.382269
Energy at 298.15K	-155.387730
HF Energy	-154.914427
Nuclear repulsion energy	105.148813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3097	6.27
2	A	3276	3026	1.70
3	A	3259	3011	24.85
4	A	1799	1662	1.10
5	A	1543	1426	8.23
6	A	1406	1299	0.00
7	A	1124	1039	0.17
8	A	1060	979	2.93
9	A	996	920	7.87
10	A	929	858	0.45
11	A	791	730	5.17
12	A	288	266	0.00
13	A	178	165	0.04
14	B	3351	3096	22.94
15	B	3269	3019	9.45
16	B	3251	3003	8.74
17	B	1797	1660	2.47
18	B	1512	1396	1.06
19	B	1374	1269	0.74
20	B	1155	1067	5.04
21	B	1079	997	30.35
22	B	997	921	76.38
23	B	652	602	6.89
24	B	483	446	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	0.727	0.547
C2	-0.119	-0.727	0.547
C3	-0.119	1.531	-0.485
C4	0.119	-1.531	-0.485
H5	0.501	1.151	1.470
H6	-0.501	-1.151	1.470
H7	0.092	2.590	-0.437
H8	-0.544	1.160	-1.408
H9	-0.092	-2.590	-0.437
H10	0.544	-1.160	-1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4732	1.3298	2.4826	1.0850	2.1824	2.1074	2.1092	3.4664	2.7500
C2	1.4732		2.4826	1.3298	2.1824	1.0850	3.4664	2.7500	2.1074	2.1092
C3	1.3298	2.4826		3.0714	2.0856	3.3408	1.0809	1.0817	4.1216	2.9211
C4	2.4826	1.3298	3.0714		3.3408	2.0856	4.1216	2.9211	1.0809	1.0817
H5	1.0850	2.1824	2.0856	3.3408		2.5108	2.4237	3.0615	4.2408	3.6910
H6	2.1824	1.0850	3.3408	2.0856	2.5108		4.2408	3.6910	2.4237	3.0615
H7	2.1074	3.4664	1.0809	4.1216	2.4237	4.2408		1.8418	5.1836	3.9000
H8	2.1092	2.7500	1.0817	2.9211	3.0615	3.6910	1.8418		3.9000	2.5622
H9	3.4664	2.1074	4.1216	1.0809	4.2408	2.4237	5.1836	3.9000		1.8418
H10	2.7500	2.1092	2.9211	1.0817	3.6910	3.0615	3.9000	2.5622	1.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.599	C1	C2	H6	116.276
C1	C3	H7	121.548	C1	C3	H8	121.667
C2	C1	C3	124.599	C2	C1	H5	116.276
C2	C4	H9	121.548	C2	C4	H10	121.667
C3	C1	H5	119.117	C4	C2	H6	119.117
H7	C3	H8	116.781	H9	C4	H10	116.781

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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