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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	-155.566400
Energy at 298.15K	-155.571709
Nuclear repulsion energy	103.263568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3101	0.00
2	A_g	3168	3023	0.00
3	A_g	3155	3010	0.00
4	A_g	1731	1651	0.00
5	A_g	1489	1421	0.00
6	A_g	1320	1260	0.00
7	A_g	1233	1177	0.00
8	A_g	902	860	0.00
9	A_g	514	491	0.00
10	A_u	1039	991	41.02
11	A_u	910	868	71.72
12	A_u	525	501	11.87
13	A_u	151	144	0.24
14	B_g	985	940	0.00
15	B_g	910	868	0.00
16	B_g	755	720	0.00
17	B_u	3251	3102	30.82
18	B_u	3172	3026	13.38
19	B_u	3158	3013	17.66
20	B_u	1660	1583	12.15
21	B_u	1426	1360	3.43
22	B_u	1323	1262	2.15
23	B_u	1005	959	1.26
24	B_u	295	282	1.98

Atom	x (Å)	y (Å)
C1	-0.331	0.656
C2	0.331	-0.656
C3	0.331	1.826
C4	-0.331	-1.826
H5	-1.421	0.652
H6	1.421	-0.652
H7	-0.194	2.777
H8	1.419	1.859
H9	0.194	-2.777
H10	-1.419	-1.859

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4695	1.3441	2.4818	1.0904	2.1866	2.1252	2.1237	3.4726	2.7405
C2	1.4695		2.4818	1.3441	2.1866	1.0904	3.4726	2.7405	2.1252	2.1237
C3	1.3441	2.4818		3.7111	2.1093	2.7069	1.0862	1.0883	4.6046	4.0795
C4	2.4818	1.3441	3.7111		2.7069	2.1093	4.6046	4.0795	1.0862	1.0883
H5	1.0904	2.1866	2.1093	2.7069		3.1275	2.4540	3.0862	3.7900	2.5113
H6	2.1866	1.0904	2.7069	2.1093	3.1275		3.7900	2.5113	2.4540	3.0862
H7	2.1252	3.4726	1.0862	4.6046	2.4540	3.7900		1.8553	5.5670	4.7953
H8	2.1237	2.7405	1.0883	4.0795	3.0862	2.5113	1.8553		4.7953	4.6778
H9	3.4726	2.1252	4.6046	1.0862	3.7900	2.4540	5.5670	4.7953		1.8553
H10	2.7405	2.1237	4.0795	1.0883	2.5113	3.0862	4.7953	4.6778	1.8553

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

using model chemistry: QCISD/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	123.720	C1	C2	H6	116.556
C1	C3	H7	121.597	C1	C3	H8	121.277
C2	C1	C3	123.720	C2	C1	H5	116.556
C2	C4	H9	121.597	C2	C4	H10	121.277
C3	C1	H5	119.724	C4	C2	H6	119.724
H7	C3	H8	117.127	H9	C4	H10	117.127

	hartrees
Energy at 0K	-155.562302
Energy at 298.15K	-155.567638
HF Energy	-154.953249
Nuclear repulsion energy	104.435258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3104	6.32
2	A	3176	3030	7.64
3	A	3160	3015	17.62
4	A	1700	1622	1.73
5	A	1481	1413	8.11
6	A	1342	1280	0.01
7	A	1071	1022	0.03
8	A	1002	956	4.04
9	A	927	885	7.41
10	A	892	851	0.65
11	A	745	711	4.66
12	A	277	264	0.00
13	A	170	162	0.08
14	B	3251	3102	23.53
15	B	3166	3020	12.50
16	B	3155	3011	4.46
17	B	1697	1620	3.72
18	B	1448	1382	0.75
19	B	1310	1250	0.69
20	B	1105	1054	2.99
21	B	1023	976	35.01
22	B	926	883	62.49
23	B	623	595	7.61
24	B	459	438	11.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.730	0.553
C2	-0.124	-0.730	0.553
C3	-0.124	1.540	-0.490
C4	0.124	-1.540	-0.490
H5	0.512	1.158	1.477
H6	-0.512	-1.158	1.477
H7	0.093	2.603	-0.442
H8	-0.558	1.159	-1.411
H9	-0.093	-2.603	-0.442
H10	0.558	-1.159	-1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4813	1.3429	2.4979	1.0903	2.1963	2.1212	2.1229	3.4856	2.7596
C2	1.4813		2.4979	1.3429	2.1963	1.0903	3.4856	2.7596	2.1212	2.1229
C3	1.3429	2.4979		3.0893	2.1025	3.3610	1.0865	1.0876	4.1434	2.9321
C4	2.4979	1.3429	3.0893		3.3610	2.1025	4.1434	2.9321	1.0865	1.0876
H5	1.0903	2.1963	2.1025	3.3610		2.5320	2.4395	3.0807	4.2657	3.7032
H6	2.1963	1.0903	3.3610	2.1025	2.5320		4.2657	3.7032	2.4395	3.0807
H7	2.1212	3.4856	1.0865	4.1434	2.4395	4.2657		1.8571	5.2099	3.9129
H8	2.1229	2.7596	1.0876	2.9321	3.0807	3.7032	1.8571		3.9129	2.5728
H9	3.4856	2.1212	4.1434	1.0865	4.2657	2.4395	5.2099	3.9129		1.8571
H10	2.7596	2.1229	2.9321	1.0876	3.7032	3.0807	3.9129	2.5728	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.294	C1	C2	H6	116.494
C1	C3	H7	121.292	C1	C3	H8	121.365
C2	C1	C3	124.294	C2	C1	H5	116.494
C2	C4	H9	121.292	C2	C4	H10	121.365
C3	C1	H5	119.198	C4	C2	H6	119.198
H7	C3	H8	117.341	H9	C4	H10	117.341

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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