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	hartrees
Energy at 0K	-155.475348
Energy at 298.15K	-155.480237
HF Energy	-154.906656
Nuclear repulsion energy	102.750183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3316	51.55
2	A'	3238	3025	24.49
3	A'	3140	2934	21.84
4	A'	3133	2927	17.68
5	A'	2173	2031	0.05
6	A'	1567	1465	2.32
7	A'	1538	1438	1.94
8	A'	1466	1370	0.86
9	A'	1395	1304	10.63
10	A'	1127	1053	2.93
11	A'	1063	993	0.48
12	A'	873	816	0.08
13	A'	583	545	47.91
14	A'	497	464	0.81
15	A'	189	177	0.34
16	A"	3247	3034	22.29
17	A"	3183	2974	8.57
18	A"	1559	1457	4.61
19	A"	1330	1243	0.03
20	A"	1143	1068	0.44
21	A"	808	755	0.68
22	A"	568	531	48.48
23	A"	347	324	0.68
24	A"	224	210	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-1.880	0.000
C2	0.000	-0.839	0.000
C3	0.745	0.420	0.000
C4	-0.174	1.641	0.000
H5	-1.188	-2.787	0.000
H6	1.397	0.448	0.874
H7	1.397	0.448	-0.874
H8	0.411	2.559	0.000
H9	-0.812	1.640	-0.880
H10	-0.812	1.640	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2195	2.6824	3.5514	1.0614	3.2124	3.2124	4.5604	3.6319	3.6319
C2	1.2195		1.4630	2.4870	2.2809	2.0914	2.0914	3.4231	2.7531	2.7531
C3	2.6824	1.4630		1.5289	3.7438	1.0907	1.0907	2.1652	2.1650	2.1650
C4	3.5514	2.4870	1.5289		4.5426	2.1578	2.1578	1.0880	1.0870	1.0870
H5	1.0614	2.2809	3.7438	4.5426		4.2322	4.2322	5.5794	4.5285	4.5285
H6	3.2124	2.0914	1.0907	2.1578	4.2322		1.7474	2.4881	3.0620	2.5100
H7	3.2124	2.0914	1.0907	2.1578	4.2322	1.7474		2.4881	2.5100	3.0620
H8	4.5604	3.4231	2.1652	1.0880	5.5794	2.4881	2.4881		1.7649	1.7649
H9	3.6319	2.7531	2.1650	1.0870	4.5285	3.0620	2.5100	1.7649		1.7602
H10	3.6319	2.7531	2.1650	1.0870	4.5285	2.5100	3.0620	1.7649	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.155	C2	C1	H5	179.844
C2	C3	C4	112.431	C2	C3	H6	109.099
C2	C3	H7	109.099	C3	C4	H8	110.528
C3	C4	H9	110.578	C3	C4	H10	110.578
C4	C3	H6	109.783	C4	C3	H7	109.783
H6	C3	H7	106.465	H8	C4	H9	108.474
H8	C4	H10	108.474	H9	C4	H10	108.130

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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