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	hartrees
Energy at 0K	-155.495143
Energy at 298.15K	-155.500107
HF Energy	-154.908967
Nuclear repulsion energy	101.746443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3336	52.26
2	A'	3152	3024	29.29
3	A'	3071	2946	18.05
4	A'	3065	2940	27.98
5	A'	2197	2108	0.68
6	A'	1503	1442	2.31
7	A'	1481	1421	2.05
8	A'	1419	1361	0.56
9	A'	1362	1307	12.81
10	A'	1101	1056	2.26
11	A'	1048	1005	0.54
12	A'	855	821	0.25
13	A'	632	606	38.02
14	A'	505	485	3.65
15	A'	196	188	0.99
16	A"	3158	3030	27.54
17	A"	3112	2985	7.30
18	A"	1494	1433	4.71
19	A"	1294	1242	0.00
20	A"	1113	1068	0.82
21	A"	789	757	0.46
22	A"	627	601	37.67
23	A"	351	337	4.09
24	A"	227	218	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.634	-1.898	0.000
C2	0.000	-0.850	0.000
C3	0.749	0.428	0.000
C4	-0.180	1.656	0.000
H5	-1.188	-2.821	0.000
H6	1.409	0.453	0.887
H7	1.409	0.453	-0.887
H8	0.415	2.587	0.000
H9	-0.828	1.655	-0.894
H10	-0.828	1.655	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2248	2.7056	3.5826	1.0772	3.2383	3.2383	4.6054	3.6686	3.6686
C2	1.2248		1.4808	2.5120	2.3021	2.1140	2.1140	3.4613	2.7853	2.7853
C3	2.7056	1.4808		1.5395	3.7828	1.1058	1.1058	2.1844	2.1887	2.1887
C4	3.5826	2.5120	1.5395		4.5894	2.1810	2.1810	1.1045	1.1042	1.1042
H5	1.0772	2.3021	3.7828	4.5894		4.2726	4.2726	5.6407	4.5789	4.5789
H6	3.2383	2.1140	1.1058	2.1810	4.2726		1.7733	2.5152	3.1014	2.5393
H7	3.2383	2.1140	1.1058	2.1810	4.2726	1.7733		2.5152	2.5393	3.1014
H8	4.6054	3.4613	2.1844	1.1045	5.6407	2.5152	2.5152		1.7922	1.7922
H9	3.6686	2.7853	2.1887	1.1042	4.5789	3.1014	2.5393	1.7922		1.7878
H10	3.6686	2.7853	2.1887	1.1042	4.5789	2.5393	3.1014	1.7922	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.209	C2	C1	H5	179.819
C2	C3	C4	112.536	C2	C3	H6	108.762
C2	C3	H7	108.762	C3	C4	H8	110.338
C3	C4	H9	110.693	C3	C4	H10	110.693
C4	C3	H6	109.991	C4	C3	H7	109.991
H6	C3	H7	106.612	H8	C4	H9	108.468
H8	C4	H10	108.468	H9	C4	H10	108.102

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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