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	hartrees
Energy at 0K	-155.534133
Energy at 298.15K	-155.539387
HF Energy	-154.926189
Nuclear repulsion energy	103.621121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3252	3183
2	A	3169	3102
3	A	3151	3084
4	A	1671	1635
5	A	1458	1427
6	A	1322	1294
7	A	1053	1030
8	A	983	962
9	A	902	882
10	A	887	868
11	A	727	712
12	A	269	263
13	A	156	153
14	B	3250	3181
15	B	3157	3090
16	B	3147	3080
17	B	1673	1638
18	B	1422	1392
19	B	1288	1261
20	B	1091	1068
21	B	1001	980
22	B	904	885
23	B	601	588
24	B	461	451

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	0.735	0.566
C2	-0.107	-0.735	0.566
C3	-0.107	1.545	-0.502
C4	0.107	-1.545	-0.502
H5	0.445	1.182	1.514
H6	-0.445	-1.182	1.514
H7	0.089	2.623	-0.445
H8	-0.494	1.149	-1.451
H9	-0.089	-2.623	-0.445
H10	0.494	-1.149	-1.451

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4851	1.3572	2.5170	1.1010	2.2081	2.1417	2.1450	3.5119	2.7865
C2	1.4851		2.5170	1.3572	2.2081	1.1010	3.5119	2.7865	2.1417	2.1450
C3	1.3572	2.5170		3.0965	2.1214	3.4072	1.0974	1.0987	4.1677	2.9182
C4	2.5170	1.3572	3.0965		3.4072	2.1214	4.1677	2.9182	1.0974	1.0987
H5	1.1010	2.2081	2.1214	3.4072		2.5248	2.4580	3.1103	4.3122	3.7713
H6	2.2081	1.1010	3.4072	2.1214	2.5248		4.3122	3.7713	2.4580	3.1103
H7	2.1417	3.5119	1.0974	4.1677	2.4580	4.3122		1.8774	5.2486	3.9243
H8	2.1450	2.7865	1.0987	2.9182	3.1103	3.7713	1.8774		3.9243	2.5011
H9	3.5119	2.1417	4.1677	1.0974	4.3122	2.4580	5.2486	3.9243		1.8774
H10	2.7865	2.1450	2.9182	1.0987	3.7713	3.1103	3.9243	2.5011	1.8774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.574	C1	C2	H6	116.474
C1	C3	H7	121.146	C1	C3	H8	121.357
C2	C1	C3	124.574	C2	C1	H5	116.474
C2	C4	H9	121.146	C2	C4	H10	121.357
C3	C1	H5	118.940	C4	C2	H6	118.940
H7	C3	H8	117.494	H9	C4	H10	117.494

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

using model chemistry: CCSD(T)/cc-pVDZ

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: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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