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	hartrees
Energy at 0K	-155.525085
Energy at 298.15K	-155.529964
HF Energy	-154.908286
Nuclear repulsion energy	101.651009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3463	3336
2	A'	3144	3028
3	A'	3058	2945
4	A'	3054	2942
5	A'	2163	2083
6	A'	1495	1440
7	A'	1471	1416
8	A'	1408	1356
9	A'	1350	1300
10	A'	1092	1052
11	A'	1040	1002
12	A'	850	818
13	A'	598	576
14	A'	494	476
15	A'	187	180
16	A"	3151	3035
17	A"	3100	2986
18	A"	1487	1432
19	A"	1285	1238
20	A"	1104	1064
21	A"	782	753
22	A"	595	573
23	A"	341	329
24	A"	224	215

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.898	0.000
C2	0.000	-0.849	0.000
C3	0.751	0.427	0.000
C4	-0.177	1.656	0.000
H5	-1.199	-2.820	0.000
H6	1.412	0.451	0.887
H7	1.412	0.451	-0.887
H8	0.419	2.587	0.000
H9	-0.825	1.655	-0.894
H10	-0.825	1.655	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2292	2.7097	3.5847	1.0781	3.2431	3.2431	4.6084	3.6692	3.6692
C2	1.2292		1.4806	2.5114	2.3073	2.1145	2.1145	3.4610	2.7842	2.7842
C3	2.7097	1.4806		1.5405	3.7878	1.1064	1.1064	2.1851	2.1895	2.1895
C4	3.5847	2.5114	1.5405		4.5915	2.1826	2.1826	1.1050	1.1045	1.1045
H5	1.0781	2.3073	3.7878	4.5915		4.2786	4.2786	5.6437	4.5790	4.5790
H6	3.2431	2.1145	1.1064	2.1826	4.2786		1.7745	2.5165	3.1029	2.5405
H7	3.2431	2.1145	1.1064	2.1826	4.2786	1.7745		2.5165	2.5405	3.1029
H8	4.6084	3.4610	2.1851	1.1050	5.6437	2.5165	2.5165		1.7933	1.7933
H9	3.6692	2.7842	2.1895	1.1045	4.5790	3.1029	2.5405	1.7933		1.7887
H10	3.6692	2.7842	2.1895	1.1045	4.5790	2.5405	3.1029	1.7933	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.124	C2	C1	H5	179.899
C2	C3	C4	112.452	C2	C3	H6	108.777
C2	C3	H7	108.777	C3	C4	H8	110.291
C3	C4	H9	110.665	C3	C4	H10	110.665
C4	C3	H6	110.014	C4	C3	H7	110.014
H6	C3	H7	106.623	H8	C4	H9	108.505
H8	C4	H10	108.505	H9	C4	H10	108.136

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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