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	hartrees
Energy at 0K	-155.490063
Energy at 298.15K	-155.495062
HF Energy	-154.909407
Nuclear repulsion energy	101.839144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3335	52.35
2	A'	3164	3027	27.45
3	A'	3079	2946	17.34
4	A'	3075	2941	26.67
5	A'	2221	2125	0.53
6	A'	1506	1440	2.49
7	A'	1483	1419	2.10
8	A'	1422	1361	0.68
9	A'	1366	1307	12.04
10	A'	1104	1056	2.31
11	A'	1052	1006	0.48
12	A'	860	822	0.18
13	A'	647	619	37.38
14	A'	511	489	4.61
15	A'	198	189	1.06
16	A"	3170	3033	25.59
17	A"	3122	2987	7.20
18	A"	1496	1431	4.86
19	A"	1297	1241	0.00
20	A"	1116	1068	0.83
21	A"	790	756	0.52
22	A"	643	615	37.36
23	A"	356	341	4.70
24	A"	228	218	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.633	-1.895	0.000
C2	0.000	-0.850	0.000
C3	0.748	0.427	0.000
C4	-0.180	1.655	0.000
H5	-1.187	-2.818	0.000
H6	1.408	0.452	0.886
H7	1.408	0.452	-0.886
H8	0.414	2.585	0.000
H9	-0.828	1.654	-0.894
H10	-0.828	1.654	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2218	2.7014	3.5784	1.0769	3.2345	3.2345	4.6008	3.6645	3.6645
C2	1.2218		1.4797	2.5109	2.2986	2.1130	2.1130	3.4598	2.7840	2.7840
C3	2.7014	1.4797		1.5392	3.7783	1.1054	1.1054	2.1840	2.1881	2.1881
C4	3.5784	2.5109	1.5392		4.5847	2.1803	2.1803	1.1040	1.1037	1.1037
H5	1.0769	2.2986	3.7783	4.5847		4.2684	4.2684	5.6355	4.5740	4.5740
H6	3.2345	2.1130	1.1054	2.1803	4.2684		1.7725	2.5145	3.1003	2.5386
H7	3.2345	2.1130	1.1054	2.1803	4.2684	1.7725		2.5145	2.5386	3.1003
H8	4.6008	3.4598	2.1840	1.1040	5.6355	2.5145	2.5145		1.7914	1.7914
H9	3.6645	2.7840	2.1881	1.1037	4.5740	3.1003	2.5386	1.7914		1.7870
H10	3.6645	2.7840	2.1881	1.1037	4.5740	2.5386	3.1003	1.7914	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.185	C2	C1	H5	179.817
C2	C3	C4	112.536	C2	C3	H6	108.782
C2	C3	H7	108.782	C3	C4	H8	110.355
C3	C4	H9	110.687	C3	C4	H10	110.687
C4	C3	H6	109.980	C4	C3	H7	109.980
H6	C3	H7	106.594	H8	C4	H9	108.468
H8	C4	H10	108.468	H9	C4	H10	108.098

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

using model chemistry: CCD/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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All results from a given calculation for CHCCH2CH3 (1-Butyne)

using model chemistry: CCD/cc-pVDZ

States and conformations

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