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	hartrees
Energy at 0K	-154.530375
Energy at 298.15K	-154.532354
Nuclear repulsion energy	88.014870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3053	3036	0.00
2	A_g	2170	2157	0.00
3	A_g	1391	1383	0.00
4	A_g	889	884	0.00
5	A_u	745	741	0.00
6	B_1u	3056	3038	3.84
7	B_1u	1651	1641	15.45
8	B_1u	1340	1333	0.47
9	B_2g	823	818	0.00
10	B_2g	577	574	0.00
11	B_2u	3143	3124	4.08
12	B_2u	992	986	0.03
13	B_2u	216	215	5.57
14	B_3g	3143	3125	0.00
15	B_3g	963	958	0.00
16	B_3g	315	314	0.00
17	B_3u	826	821	86.88
18	B_3u	229	228	3.64

Atom	y (Å)	z (Å)
C1	0.000	0.641
C2	0.000	-0.641
C3	0.000	1.970
C4	0.000	-1.970
H5	0.941	2.544
H6	-0.941	2.544
H7	0.941	-2.544
H8	-0.941	-2.544

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2814	1.3291	2.6105	2.1229	2.1229	3.3205	3.3205
C2	1.2814		2.6105	1.3291	3.3205	3.3205	2.1229	2.1229
C3	1.3291	2.6105		3.9395	1.1022	1.1022	4.6105	4.6105
C4	2.6105	1.3291	3.9395		4.6105	4.6105	1.1022	1.1022
H5	2.1229	3.3205	1.1022	4.6105		1.8821	5.0873	5.4243
H6	2.1229	3.3205	1.1022	4.6105	1.8821		5.4243	5.0873
H7	3.3205	2.1229	4.6105	1.1022	5.0873	5.4243		1.8821
H8	3.3205	2.1229	4.6105	1.1022	5.4243	5.0873	1.8821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.376
C1	C3	H6	121.376	C2	C1	C3	180.000
C2	C4	H7	121.376	C2	C4	H8	121.376
H5	C3	H6	117.248	H7	C4	H8	117.248

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBE/cc-pVDZ

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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Number	Element	Mulliken
1	C	-0.040
2	C	-0.040
3	C	-0.090
4	C	-0.090
5	H	0.065
6	H	0.065
7	H	0.065
8	H	0.065

<r²>	94.888
(<r²>)^1/2	9.741

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)