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	hartrees
Energy at 0K	-154.642421
Energy at 298.15K	-154.636930
HF Energy	-154.748315
Nuclear repulsion energy	90.267097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3383	69.08
2	A'	3251	3137	6.81
3	A'	3163	3052	2.81
4	A'	3146	3036	7.23
5	A'	2224	2146	0.21
6	A'	1675	1616	6.62
7	A'	1447	1396	2.41
8	A'	1323	1277	0.68
9	A'	1111	1072	3.86
10	A'	894	863	2.08
11	A'	640	617	43.63
12	A'	556	537	1.92
13	A'	225	217	1.61
14	A"	1019	984	13.56
15	A"	955	922	30.28
16	A"	716	691	0.51
17	A"	603	582	44.34
18	A"	327	316	4.53

Atom	x (Å)	y (Å)
C1	0.574	-0.555
C2	0.000	0.742
C3	-0.122	-1.696
C4	-0.449	1.860
H5	1.662	-0.592
H6	0.381	-2.656
H7	-1.206	-1.702
H8	-0.858	2.840

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4188	1.3367	2.6233	1.0884	2.1098	2.1179	3.6850
C2	1.4188		2.4414	1.2048	2.1313	3.4196	2.7257	2.2666
C3	1.3367	2.4414		3.5714	2.0982	1.0839	1.0840	4.5954
C4	2.6233	1.2048	3.5714		3.2357	4.5921	3.6421	1.0618
H5	1.0884	2.1313	2.0982	3.2357		2.4293	3.0755	4.2580
H6	2.1098	3.4196	1.0839	4.5921	2.4293		1.8519	5.6341
H7	2.1179	2.7257	1.0840	3.6421	3.0755	1.8519		4.5554
H8	3.6850	2.2666	4.5954	1.0618	4.2580	5.6341	4.5554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.111	C1	C3	H6	121.031
C1	C3	H7	121.813	C2	C1	C3	124.237
C2	C1	H5	115.576	C2	C4	H8	178.806
C3	C1	H5	120.188	H6	C3	H7	117.156

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

using model chemistry: G4

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	-0.121
2	C	0.292
3	C	-0.293
4	C	-0.446
5	H	0.119
6	H	0.124
7	H	0.122
8	H	0.204

	x	y	z	Total
	0.070	-0.327	0.000	0.334
CHELPG
AIM
ESP

<r²>	83.715
(<r²>)^1/2	9.150

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

using model chemistry: G4

States and conformations

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