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	hartrees
Energy at 0K	-155.369927
Energy at 298.15K	-155.375003
HF Energy	-154.898509
Nuclear repulsion energy	102.937598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3316	50.21
2	A'	3233	2993	30.94
3	A'	3155	2921	21.93
4	A'	3150	2917	21.18
5	A'	2322	2150	0.56
6	A'	1592	1474	3.47
7	A'	1573	1456	2.14
8	A'	1504	1392	1.70
9	A'	1433	1327	9.87
10	A'	1151	1066	3.91
11	A'	1080	999	0.72
12	A'	885	819	0.28
13	A'	653	605	52.48
14	A'	534	495	2.59
15	A'	207	192	0.68
16	A"	3241	3001	29.08
17	A"	3188	2951	8.69
18	A"	1583	1466	5.46
19	A"	1355	1254	0.03
20	A"	1169	1083	0.58
21	A"	826	765	0.73
22	A"	644	596	53.02
23	A"	374	346	3.06
24	A"	233	215	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-1.875	0.000
C2	0.000	-0.846	0.000
C3	0.741	0.422	0.000
C4	-0.184	1.641	0.000
H5	-1.165	-2.787	0.000
H6	1.393	0.449	0.875
H7	1.393	0.449	-0.875
H8	0.402	2.560	0.000
H9	-0.823	1.640	-0.882
H10	-0.823	1.640	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2011	2.6691	3.5426	1.0625	3.1966	3.1966	4.5515	3.6295	3.6295
C2	1.2011		1.4681	2.4936	2.2636	2.0937	2.0937	3.4301	2.7632	2.7632
C3	2.6691	1.4681		1.5300	3.7316	1.0916	1.0916	2.1657	2.1696	2.1696
C4	3.5426	2.4936	1.5300		4.5351	2.1614	2.1614	1.0902	1.0892	1.0892
H5	1.0625	2.2636	3.7316	4.5351		4.2168	4.2168	5.5721	4.5268	4.5268
H6	3.1966	2.0937	1.0916	2.1614	4.2168		1.7494	2.4911	3.0684	2.5159
H7	3.1966	2.0937	1.0916	2.1614	4.2168	1.7494		2.4911	2.5159	3.0684
H8	4.5515	3.4301	2.1657	1.0902	5.5721	2.4911	2.4911		1.7677	1.7677
H9	3.6295	2.7632	2.1696	1.0892	4.5268	3.0684	2.5159	1.7677		1.7635
H10	3.6295	2.7632	2.1696	1.0892	4.5268	2.5159	3.0684	1.7677	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.234	C2	C1	H5	179.803
C2	C3	C4	112.537	C2	C3	H6	108.873
C2	C3	H7	108.873	C3	C4	H8	110.357
C3	C4	H9	110.736	C3	C4	H10	110.736
C4	C3	H6	109.934	C4	C3	H7	109.934
H6	C3	H7	106.500	H8	C4	H9	108.409
H8	C4	H10	108.409	H9	C4	H10	108.110

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

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

States and conformations

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