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	hartrees
Energy at 0K	-154.420693
Energy at 298.15K	-154.423021
HF Energy	-153.765293
Nuclear repulsion energy	90.050172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3343	61.07
2	A'	3267	3144	5.03
3	A'	3192	3072	4.48
4	A'	3172	3053	1.80
5	A'	2199	2117	0.18
6	A'	1688	1624	9.12
7	A'	1458	1403	2.80
8	A'	1332	1282	1.07
9	A'	1114	1073	3.14
10	A'	889	856	2.64
11	A'	672	647	41.48
12	A'	544	524	4.46
13	A'	217	209	2.70
14	A"	1011	973	17.45
15	A"	966	930	37.90
16	A"	696	670	0.06
17	A"	650	625	43.75
18	A"	309	298	9.47

Atom	x (Å)	y (Å)
C1	0.591	-0.562
C2	0.000	0.747
C3	-0.118	-1.696
C4	-0.467	1.861
H5	1.673	-0.595
H6	0.376	-2.657
H7	-1.200	-1.688
H8	-0.882	2.839

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4365	1.3367	2.6439	1.0833	2.1060	2.1150	3.7062
C2	1.4365		2.4456	1.2077	2.1451	3.4252	2.7150	2.2700
C3	1.3367	2.4456		3.5736	2.1025	1.0813	1.0817	4.5984
C4	2.6439	1.2077	3.5736		3.2577	4.5962	3.6240	1.0623
H5	1.0833	2.1451	2.1025	3.2577		2.4364	3.0741	4.2803
H6	2.1060	3.4252	1.0813	4.5962	2.4364		1.8500	5.6383
H7	2.1150	2.7150	1.0817	3.6240	3.0741	1.8500		4.5383
H8	3.7062	2.2700	4.5984	1.0623	4.2803	5.6383	4.5383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.473	C1	C3	H6	120.787
C1	C3	H7	121.630	C2	C1	C3	123.705
C2	C1	H5	116.010	C2	C4	H8	179.766
C3	C1	H5	120.285	H6	C3	H7	117.584

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)

using model chemistry: QCISD/aug-cc-pVTZ

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 C2H3CCH (1-Buten-3-yne)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)