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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	-155.481737
Energy at 298.15K
HF Energy	-154.935805
Nuclear repulsion energy	103.520053

Atom	x (Å)	y (Å)
C1	-0.330	0.650
C2	0.330	-0.650
C3	0.330	1.823
C4	-0.330	-1.823
H5	-1.417	0.648
H6	1.417	-0.648
H7	-0.196	2.767
H8	1.413	1.858
H9	0.196	-2.767
H10	-1.413	-1.858

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4577	1.3468	2.4731	1.0862	2.1760	2.1219	2.1207	3.4573	2.7311
C2	1.4577		2.4731	1.3468	2.1760	1.0862	3.4573	2.7311	2.1219	2.1207
C3	1.3468	2.4731		3.7060	2.1056	2.6993	1.0808	1.0829	4.5926	4.0729
C4	2.4731	1.3468	3.7060		2.6993	2.1056	4.5926	4.0729	1.0808	1.0829
H5	1.0862	2.1760	2.1056	2.6993		3.1152	2.4458	3.0771	3.7767	2.5056
H6	2.1760	1.0862	2.6993	2.1056	3.1152		3.7767	2.5056	2.4458	3.0771
H7	2.1219	3.4573	1.0808	4.5926	2.4458	3.7767		1.8480	5.5485	4.7824
H8	2.1207	2.7311	1.0829	4.0729	3.0771	2.5056	1.8480		4.7824	4.6678
H9	3.4573	2.1219	4.5926	1.0808	3.7767	2.4458	5.5485	4.7824		1.8480
H10	2.7311	2.1207	4.0729	1.0829	2.5056	3.0771	4.7824	4.6678	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.674	C1	C2	H6	116.848
C1	C3	H7	121.482	C1	C3	H8	121.199
C2	C1	C3	123.674	C2	C1	H5	116.848
C2	C4	H9	121.482	C2	C4	H10	121.199
C3	C1	H5	119.479	C4	C2	H6	119.479
H7	C3	H8	117.319	H9	C4	H10	117.319

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

using model chemistry: MP2/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-155.477736
Energy at 298.15K	-155.483101
HF Energy	-154.930739
Nuclear repulsion energy	104.751566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3139	4.02
2	A	3243	3050	4.11
3	A	3230	3038	16.49
4	A	1699	1598	1.92
5	A	1504	1414	7.15
6	A	1356	1276	0.01
7	A	1088	1024	0.07
8	A	1006	946	6.31
9	A	921	867	8.78
10	A	910	856	3.14
11	A	749	704	4.81
12	A	275	259	0.00
13	A	189	178	0.08
14	B	3335	3137	17.87
15	B	3235	3043	9.48
16	B	3225	3033	5.88
17	B	1700	1599	5.25
18	B	1468	1381	0.36
19	B	1325	1246	0.34
20	B	1116	1050	3.44
21	B	1030	969	42.95
22	B	920	865	77.53
23	B	630	592	10.57
24	B	461	434	15.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.724	0.556
C2	-0.125	-0.724	0.556
C3	-0.125	1.531	-0.492
C4	0.125	-1.531	-0.492
H5	0.516	1.157	1.471
H6	-0.516	-1.157	1.471
H7	0.097	2.588	-0.451
H8	-0.567	1.147	-1.402
H9	-0.097	-2.588	-0.451
H10	0.567	-1.147	-1.402

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4697	1.3457	2.4865	1.0856	2.1879	2.1186	2.1194	3.4689	2.7443
C2	1.4697		2.4865	1.3457	2.1879	1.0856	3.4689	2.7443	2.1186	2.1194
C3	1.3457	2.4865		3.0717	2.0990	3.3514	1.0811	1.0823	4.1192	2.9118
C4	2.4865	1.3457	3.0717		3.3514	2.0990	4.1192	2.9118	1.0811	1.0823
H5	1.0856	2.1879	2.0990	3.3514		2.5333	2.4330	3.0711	4.2539	3.6837
H6	2.1879	1.0856	3.3514	2.0990	2.5333		4.2539	3.6837	2.4330	3.0711
H7	2.1186	3.4689	1.0811	4.1192	2.4330	4.2539		1.8500	5.1798	3.8831
H8	2.1194	2.7443	1.0823	2.9118	3.0711	3.6837	1.8500		3.8831	2.5593
H9	3.4689	2.1186	4.1192	1.0811	4.2539	2.4330	5.1798	3.8831		1.8500
H10	2.7443	2.1194	2.9118	1.0823	3.6837	3.0711	3.8831	2.5593	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.999	C1	C2	H6	116.997
C1	C3	H7	121.235	C1	C3	H8	121.212
C2	C1	C3	123.999	C2	C1	H5	116.997
C2	C4	H9	121.235	C2	C4	H10	121.212
C3	C1	H5	118.991	C4	C2	H6	118.991
H7	C3	H8	117.548	H9	C4	H10	117.548

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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