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	hartrees
Energy at 0K	-153.227546
Energy at 298.15K	-153.229246
HF Energy	-152.834413
Nuclear repulsion energy	88.109489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	3014	0.00
2	A_g	2144	2078	0.00
3	A_g	1535	1488	0.00
4	A_g	874	847	0.00
5	A_u	764	740	0.00
6	B_1u	3111	3015	7.02
7	B_1u	1638	1588	1.95
8	B_1u	1468	1423	0.05
9	B_2g	908	880	0.00
10	B_2g	309	300	0.00
11	B_2u	3181	3083	13.68
12	B_2u	1107	1073	0.09
13	B_2u	204	198	6.50
14	B_3g	3181	3083	0.00
15	B_3g	1088	1054	0.00
16	B_3g	270	261	0.00
17	B_3u	913	885	102.02
18	B_3u	188	182	4.30

Atom	y (Å)	z (Å)
C1	0.000	0.640
C2	0.000	-0.640
C3	0.000	1.972
C4	0.000	-1.972
H5	0.927	2.546
H6	-0.927	2.546
H7	0.927	-2.546
H8	-0.927	-2.546

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2794	1.3319	2.6114	2.1196	2.1196	3.3177	3.3177
C2	1.2794		2.6114	1.3319	3.3177	3.3177	2.1196	2.1196
C3	1.3319	2.6114		3.9433	1.0906	1.0906	4.6116	4.6116
C4	2.6114	1.3319	3.9433		4.6116	4.6116	1.0906	1.0906
H5	2.1196	3.3177	1.0906	4.6116		1.8546	5.0915	5.4187
H6	2.1196	3.3177	1.0906	4.6116	1.8546		5.4187	5.0915
H7	3.3177	2.1196	4.6116	1.0906	5.0915	5.4187		1.8546
H8	3.3177	2.1196	4.6116	1.0906	5.4187	5.0915	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.762
C1	C3	H6	121.762	C2	C1	C3	180.000
C2	C4	H7	121.762	C2	C4	H8	121.762
H5	C3	H6	116.476	H7	C4	H8	116.476

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: QCISD/3-21G

States and conformations

	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 H2CCCCH2 (Butatriene)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)