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	hartrees
Energy at 0K	-155.895096
Energy at 298.15K	-155.900133
HF Energy	-155.660899
Nuclear repulsion energy	103.079801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3338	60.10
2	A'	3135	2997	26.98
3	A'	3067	2931	26.08
4	A'	3058	2923	15.52
5	A'	2190	2093	4.15
6	A'	1523	1455	3.44
7	A'	1495	1429	3.10
8	A'	1426	1363	1.57
9	A'	1363	1303	8.53
10	A'	1101	1052	2.93
11	A'	1034	988	0.33
12	A'	854	816	0.01
13	A'	663	634	44.58
14	A'	521	498	6.72
15	A'	202	193	1.26
16	A"	3142	3003	24.30
17	A"	3085	2949	5.15
18	A"	1514	1447	6.38
19	A"	1304	1246	0.00
20	A"	1120	1071	0.74
21	A"	796	761	0.90
22	A"	658	629	46.09
23	A"	361	345	6.36
24	A"	226	216	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.870	0.000
C2	0.000	-0.843	0.000
C3	0.740	0.415	0.000
C4	-0.177	1.641	0.000
H5	-1.176	-2.775	0.000
H6	1.392	0.440	0.873
H7	1.392	0.440	-0.873
H8	0.413	2.555	0.000
H9	-0.816	1.643	-0.880
H10	-0.816	1.643	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2043	2.6630	3.5397	1.0584	3.1906	3.1906	4.5458	3.6266	3.6266
C2	1.2043		1.4587	2.4894	2.2627	2.0845	2.0845	3.4224	2.7598	2.7598
C3	2.6630	1.4587		1.5308	3.7214	1.0901	1.0901	2.1651	2.1683	2.1683
C4	3.5397	2.4894	1.5308		4.5277	2.1598	2.1598	1.0879	1.0870	1.0870
H5	1.0584	2.2627	3.7214	4.5277		4.2070	4.2070	5.5621	4.5195	4.5195
H6	3.1906	2.0845	1.0901	2.1598	4.2070		1.7465	2.4887	3.0646	2.5138
H7	3.1906	2.0845	1.0901	2.1598	4.2070	1.7465		2.4887	2.5138	3.0646
H8	4.5458	3.4224	2.1651	1.0879	5.5621	2.4887	2.4887		1.7645	1.7645
H9	3.6266	2.7598	2.1683	1.0870	4.5195	3.0646	2.5138	1.7645		1.7592
H10	3.6266	2.7598	2.1683	1.0870	4.5195	2.5138	3.0646	1.7645	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.060	C2	C1	H5	179.805
C2	C3	C4	112.732	C2	C3	H6	108.878
C2	C3	H7	108.878	C3	C4	H8	110.394
C3	C4	H9	110.707	C3	C4	H10	110.707
C4	C3	H6	109.844	C4	C3	H7	109.844
H6	C3	H7	106.463	H8	C4	H9	108.454
H8	C4	H10	108.454	H9	C4	H10	108.042

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)

using model chemistry: B2PLYP=FULL/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 CHCCH2CH3 (1-Butyne)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)