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	hartrees
Energy at 0K	-155.524867
Energy at 298.15K	-155.529736
HF Energy	-154.907793
Nuclear repulsion energy	101.636133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3470	3349
2	A'	3153	3043
3	A'	3062	2955
4	A'	3059	2953
5	A'	2125	2051
6	A'	1497	1445
7	A'	1471	1420
8	A'	1408	1359
9	A'	1349	1302
10	A'	1094	1055
11	A'	1041	1005
12	A'	851	822
13	A'	591	570
14	A'	492	475
15	A'	187	180
16	A"	3161	3051
17	A"	3106	2998
18	A"	1489	1437
19	A"	1286	1241
20	A"	1105	1067
21	A"	782	755
22	A"	587	567
23	A"	340	329
24	A"	224	216

Atom	x (Å)	y (Å)	z (Å)
C1	-0.642	-1.899	0.000
C2	0.000	-0.847	0.000
C3	0.751	0.427	0.000
C4	-0.176	1.656	0.000
H5	-1.202	-2.820	0.000
H6	1.412	0.451	0.887
H7	1.412	0.451	-0.887
H8	0.421	2.586	0.000
H9	-0.824	1.656	-0.894
H10	-0.824	1.656	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2328	2.7112	3.5860	1.0776	3.2453	3.2453	4.6096	3.6700	3.6700
C2	1.2328		1.4785	2.5092	2.3104	2.1134	2.1134	3.4587	2.7820	2.7820
C3	2.7112	1.4785		1.5400	3.7888	1.1064	1.1064	2.1849	2.1887	2.1887
C4	3.5860	2.5092	1.5400		4.5923	2.1819	2.1819	1.1047	1.1041	1.1041
H5	1.0776	2.3104	3.7888	4.5923		4.2805	4.2805	5.6443	4.5795	4.5795
H6	3.2453	2.1134	1.1064	2.1819	4.2805		1.7738	2.5157	3.1019	2.5397
H7	3.2453	2.1134	1.1064	2.1819	4.2805	1.7738		2.5157	2.5397	3.1019
H8	4.6096	3.4587	2.1849	1.1047	5.6443	2.5157	2.5157		1.7925	1.7925
H9	3.6700	2.7820	2.1887	1.1041	4.5795	3.1019	2.5397	1.7925		1.7880
H10	3.6700	2.7820	2.1887	1.1041	4.5795	2.5397	3.1019	1.7925	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.166	C2	C1	H5	179.943
C2	C3	C4	112.445	C2	C3	H6	108.837
C2	C3	H7	108.837	C3	C4	H8	110.330
C3	C4	H9	110.657	C3	C4	H10	110.657
C4	C3	H6	109.988	C4	C3	H7	109.988
H6	C3	H7	106.561	H8	C4	H9	108.493
H8	C4	H10	108.493	H9	C4	H10	108.134

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

using model chemistry: MP4=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: MP4=FULL/cc-pVDZ

States and conformations

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