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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	-155.467208
Energy at 298.15K	-155.472526
HF Energy	-154.917782
Nuclear repulsion energy	103.277100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3105	0.00
2	A_g	3179	3028	0.00
3	A_g	3163	3012	0.00
4	A_g	1755	1671	0.00
5	A_g	1511	1439	0.00
6	A_g	1340	1276	0.00
7	A_g	1256	1196	0.00
8	A_g	914	870	0.00
9	A_g	520	495	0.00
10	A_u	1043	993	36.09
11	A_u	922	878	76.95
12	A_u	531	505	9.82
13	A_u	155	148	0.15
14	B_g	993	946	0.00
15	B_g	923	879	0.00
16	B_g	767	730	0.00
17	B_u	3261	3105	33.23
18	B_u	3179	3027	7.18
19	B_u	3170	3019	28.16
20	B_u	1684	1604	9.58
21	B_u	1446	1377	2.88
22	B_u	1347	1283	2.23
23	B_u	1023	974	2.06
24	B_u	299	285	1.84

Atom	x (Å)	y (Å)
C1	0.000	0.733
C2	0.000	-0.733
C3	1.116	1.481
C4	-1.116	-1.481
H5	-0.978	1.220
H6	0.978	-1.220
H7	1.078	2.568
H8	2.107	1.028
H9	-1.078	-2.568
H10	-2.107	-1.028

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4665	1.3437	2.4798	1.0923	2.1846	2.1278	2.1278	3.4726	2.7465
C2	1.4665		2.4798	1.3437	2.1846	1.0923	3.4726	2.7465	2.1278	2.1278
C3	1.3437	2.4798		3.7093	2.1100	2.7051	1.0874	1.0895	4.6052	4.0851
C4	2.4798	1.3437	3.7093		2.7051	2.1100	4.6052	4.0851	1.0874	1.0895
H5	1.0923	2.1846	2.1100	2.7051		3.1274	2.4577	3.0908	3.7896	2.5165
H6	2.1846	1.0923	2.7051	2.1100	3.1274		3.7896	2.5165	2.4577	3.0908
H7	2.1278	3.4726	1.0874	4.6052	2.4577	3.7896		1.8519	5.5698	4.8038
H8	2.1278	2.7465	1.0895	4.0851	3.0908	2.5165	1.8519		4.8038	4.6894
H9	3.4726	2.1278	4.6052	1.0874	3.7896	2.4577	5.5698	4.8038		1.8519
H10	2.7465	2.1278	4.0851	1.0895	2.5165	3.0908	4.8038	4.6894	1.8519

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

using model chemistry: QCISD/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	123.820	C1	C2	H6	116.491
C1	C3	H7	121.794	C1	C3	H8	121.621
C2	C1	C3	123.820	C2	C1	H5	116.491
C2	C4	H9	121.794	C2	C4	H10	121.621
C3	C1	H5	119.689	C4	C2	H6	119.689
H7	C3	H8	116.584	H9	C4	H10	116.584

	hartrees
Energy at 0K	-155.463064
Energy at 298.15K	-155.468392
HF Energy	-154.912940
Nuclear repulsion energy	104.460081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3108	7.23
2	A	3186	3034	1.03
3	A	3171	3020	28.11
4	A	1725	1643	1.20
5	A	1502	1430	7.08
6	A	1366	1300	0.00
7	A	1092	1040	0.07
8	A	1009	961	3.19
9	A	931	887	6.03
10	A	903	860	0.66
11	A	753	718	4.32
12	A	279	266	0.00
13	A	168	160	0.03
14	B	3261	3106	25.69
15	B	3180	3028	9.48
16	B	3163	3012	9.26
17	B	1724	1642	2.26
18	B	1470	1400	0.82
19	B	1333	1269	0.69
20	B	1122	1069	4.26
21	B	1028	979	32.42
22	B	933	888	66.06
23	B	627	597	5.81
24	B	467	445	9.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.730	0.555
C2	-0.117	-0.730	0.555
C3	-0.117	1.537	-0.491
C4	0.117	-1.537	-0.491
H5	0.493	1.161	1.485
H6	-0.493	-1.161	1.485
H7	0.092	2.604	-0.446
H8	-0.535	1.158	-1.423
H9	-0.092	-2.604	-0.446
H10	0.535	-1.158	-1.423

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4782	1.3424	2.4969	1.0920	2.1937	2.1248	2.1262	3.4869	2.7663
C2	1.4782		2.4969	1.3424	2.1937	1.0920	3.4869	2.7663	2.1248	2.1262
C3	1.3424	2.4969		3.0831	2.1027	3.3659	1.0877	1.0887	4.1412	2.9255
C4	2.4969	1.3424	3.0831		3.3659	2.1027	4.1412	2.9255	1.0877	1.0887
H5	1.0920	2.1937	2.1027	3.3659		2.5228	2.4439	3.0843	4.2714	3.7199
H6	2.1937	1.0920	3.3659	2.1027	2.5228		4.2714	3.7199	2.4439	3.0843
H7	2.1248	3.4869	1.0877	4.1412	2.4439	4.2714		1.8534	5.2107	3.9121
H8	2.1262	2.7663	1.0887	2.9255	3.0843	3.7199	1.8534		3.9121	2.5521
H9	3.4869	2.1248	4.1412	1.0877	4.2714	2.4439	5.2107	3.9121		1.8534
H10	2.7663	2.1262	2.9255	1.0887	3.7199	3.0843	3.9121	2.5521	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.491	C1	C2	H6	116.385
C1	C3	H7	121.582	C1	C3	H8	121.642
C2	C1	C3	124.491	C2	C1	H5	116.385
C2	C4	H9	121.582	C2	C4	H10	121.642
C3	C1	H5	119.119	C4	C2	H6	119.119
H7	C3	H8	116.772	H9	C4	H10	116.772

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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