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	hartrees
Energy at 0K	-155.835866
Energy at 298.15K	-155.840785
HF Energy	-155.634484
Nuclear repulsion energy	102.770987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3487	47.50
2	A'	3142	3142	34.99
3	A'	3069	3069	30.00
4	A'	3061	3061	21.27
5	A'	2188	2188	1.90
6	A'	1539	1539	4.91
7	A'	1514	1514	3.15
8	A'	1442	1442	2.76
9	A'	1374	1374	8.66
10	A'	1108	1108	3.71
11	A'	1037	1037	0.48
12	A'	856	856	0.07
13	A'	606	606	51.50
14	A'	512	512	2.13
15	A'	194	194	0.94
16	A"	3151	3151	33.27
17	A"	3092	3092	8.71
18	A"	1531	1531	8.07
19	A"	1314	1314	0.02
20	A"	1127	1127	0.65
21	A"	798	798	0.74
22	A"	597	597	51.61
23	A"	348	348	3.51
24	A"	221	221	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.639	-1.871	0.000
C2	0.000	-0.846	0.000
C3	0.744	0.413	0.000
C4	-0.172	1.644	0.000
H5	-1.193	-2.779	0.000
H6	1.400	0.439	0.875
H7	1.400	0.439	-0.875
H8	0.420	2.561	0.000
H9	-0.813	1.651	-0.882
H10	-0.813	1.651	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2080	2.6704	3.5466	1.0628	3.2033	3.2033	4.5575	3.6349	3.6349
C2	1.2080		1.4626	2.4965	2.2708	2.0923	2.0923	3.4334	2.7702	2.7702
C3	2.6704	1.4626		1.5348	3.7332	1.0941	1.0941	2.1726	2.1761	2.1761
C4	3.5466	2.4965	1.5348		4.5392	2.1660	2.1660	1.0916	1.0905	1.0905
H5	1.0628	2.2708	3.7332	4.5392		4.2238	4.2238	5.5782	4.5321	4.5321
H6	3.2033	2.0923	1.0941	2.1660	4.2238		1.7500	2.4963	3.0751	2.5237
H7	3.2033	2.0923	1.0941	2.1660	4.2238	1.7500		2.4963	2.5237	3.0751
H8	4.5575	3.4334	2.1726	1.0916	5.5782	2.4963	2.4963		1.7689	1.7689
H9	3.6349	2.7702	2.1761	1.0905	4.5321	3.0751	2.5237	1.7689		1.7642
H10	3.6349	2.7702	2.1761	1.0905	4.5321	2.5237	3.0751	1.7689	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.641	C2	C1	H5	179.445
C2	C3	C4	112.770	C2	C3	H6	108.991
C2	C3	H7	108.991	C3	C4	H8	110.489
C3	C4	H9	110.829	C3	C4	H10	110.829
C4	C3	H6	109.827	C4	C3	H7	109.827
H6	C3	H7	106.218	H8	C4	H9	108.312
H8	C4	H10	108.312	H9	C4	H10	107.972

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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