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	hartrees
Energy at 0K	-155.494998
Energy at 298.15K	-155.499898
HF Energy	-154.907292
Nuclear repulsion energy	102.523204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3320	44.74
2	A'	3197	3010	32.79
3	A'	3114	2931	23.26
4	A'	3110	2928	22.88
5	A'	2228	2098	0.23
6	A'	1563	1472	1.87
7	A'	1540	1449	1.57
8	A'	1470	1384	0.49
9	A'	1401	1319	11.43
10	A'	1125	1059	2.65
11	A'	1057	995	0.57
12	A'	865	814	0.38
13	A'	593	558	47.52
14	A'	500	471	0.39
15	A'	192	181	0.40
16	A"	3205	3017	31.54
17	A"	3150	2966	10.27
18	A"	1554	1463	3.74
19	A"	1328	1251	0.00
20	A"	1143	1076	0.49
21	A"	806	759	0.34
22	A"	579	545	47.35
23	A"	346	325	1.06
24	A"	223	209	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.886	0.000
C2	0.000	-0.847	0.000
C3	0.744	0.424	0.000
C4	-0.180	1.648	0.000
H5	-1.174	-2.798	0.000
H6	1.397	0.453	0.876
H7	1.397	0.453	-0.876
H8	0.406	2.567	0.000
H9	-0.820	1.646	-0.882
H10	-0.820	1.646	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2141	2.6869	3.5618	1.0634	3.2148	3.2148	4.5714	3.6459	3.6459
C2	1.2141		1.4728	2.5009	2.2775	2.0992	2.0992	3.4378	2.7688	2.7688
C3	2.6869	1.4728		1.5332	3.7503	1.0926	1.0926	2.1690	2.1719	2.1719
C4	3.5618	2.5009	1.5332		4.5556	2.1639	2.1639	1.0906	1.0897	1.0897
H5	1.0634	2.2775	3.7503	4.5556		4.2362	4.2362	5.5931	4.5452	4.5452
H6	3.2148	2.0992	1.0926	2.1639	4.2362		1.7513	2.4936	3.0707	2.5176
H7	3.2148	2.0992	1.0926	2.1639	4.2362	1.7513		2.4936	2.5176	3.0707
H8	4.5714	3.4378	2.1690	1.0906	5.5931	2.4936	2.4936		1.7690	1.7690
H9	3.6459	2.7688	2.1719	1.0897	4.5452	3.0707	2.5176	1.7690		1.7649
H10	3.6459	2.7688	2.1719	1.0897	4.5452	2.5176	3.0707	1.7690	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.204	C2	C1	H5	179.784
C2	C3	C4	112.585	C2	C3	H6	108.918
C2	C3	H7	108.918	C3	C4	H8	110.380
C3	C4	H9	110.657	C3	C4	H10	110.657
C4	C3	H6	109.852	C4	C3	H7	109.852
H6	C3	H7	106.527	H8	C4	H9	108.462
H8	C4	H10	108.462	H9	C4	H10	108.146

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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