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	hartrees
Energy at 0K	-155.684183
Energy at 298.15K	-155.689156
HF Energy	-155.557899
Nuclear repulsion energy	102.069751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3514	47.75
2	A'	3152	3152	35.33
3	A'	3072	3072	27.88
4	A'	3054	3054	23.52
5	A'	2188	2188	0.59
6	A'	1568	1568	4.83
7	A'	1549	1549	3.08
8	A'	1477	1477	1.96
9	A'	1401	1401	8.10
10	A'	1129	1129	5.50
11	A'	1042	1042	0.78
12	A'	854	854	0.20
13	A'	639	639	61.88
14	A'	514	514	3.05
15	A'	196	196	0.89
16	A"	3160	3160	33.22
17	A"	3088	3088	12.82
18	A"	1559	1559	6.49
19	A"	1331	1331	0.13
20	A"	1158	1158	0.44
21	A"	825	825	1.85
22	A"	629	629	63.92
23	A"	349	349	3.10
24	A"	218	218	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.893	0.000
C2	0.000	-0.852	0.000
C3	0.745	0.418	0.000
C4	-0.176	1.659	0.000
H5	-1.188	-2.803	0.000
H6	1.404	0.454	0.878
H7	1.404	0.454	-0.878
H8	0.422	2.576	0.000
H9	-0.818	1.665	-0.886
H10	-0.818	1.665	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2206	2.6925	3.5817	1.0642	3.2313	3.2313	4.5926	3.6707	3.6707
C2	1.2206		1.4720	2.5166	2.2849	2.1083	2.1083	3.4534	2.7902	2.7902
C3	2.6925	1.4720		1.5457	3.7567	1.0979	1.0979	2.1821	2.1870	2.1870
C4	3.5817	2.5166	1.5457		4.5754	2.1723	2.1723	1.0949	1.0940	1.0940
H5	1.0642	2.2849	3.7567	4.5754		4.2540	4.2540	5.6149	4.5697	4.5697
H6	3.2313	2.1083	1.0979	2.1723	4.2540		1.7555	2.4975	3.0843	2.5304
H7	3.2313	2.1083	1.0979	2.1723	4.2540	1.7555		2.4975	2.5304	3.0843
H8	4.5926	3.4534	2.1821	1.0949	5.6149	2.4975	2.4975		1.7757	1.7757
H9	3.6707	2.7902	2.1870	1.0940	4.5697	3.0843	2.5304	1.7757		1.7716
H10	3.6707	2.7902	2.1870	1.0940	4.5697	2.5304	3.0843	1.7757	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.978	C2	C1	H5	179.786
C2	C3	C4	112.997	C2	C3	H6	109.384
C2	C3	H7	109.384	C3	C4	H8	110.294
C3	C4	H9	110.732	C3	C4	H10	110.732
C4	C3	H6	109.344	C4	C3	H7	109.344
H6	C3	H7	106.157	H8	C4	H9	108.439
H8	C4	H10	108.439	H9	C4	H10	108.125

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

using model chemistry: B2PLYP=FULL/6-31G

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/6-31G

States and conformations

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