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	hartrees
Energy at 0K	-154.958799
Energy at 298.15K	-154.964143
HF Energy	-154.958799
Nuclear repulsion energy	103.465168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3271	66.42
2	A'	3230	2922	45.40
3	A'	3178	2875	15.87
4	A'	3167	2865	34.54
5	A'	2376	2149	6.13
6	A'	1620	1466	3.22
7	A'	1601	1448	2.93
8	A'	1536	1389	1.15
9	A'	1473	1333	12.16
10	A'	1180	1068	3.48
11	A'	1077	974	0.61
12	A'	886	801	0.78
13	A'	810	733	47.87
14	A'	568	514	13.54
15	A'	227	205	1.89
16	A"	3240	2931	43.31
17	A"	3203	2898	2.56
18	A"	1611	1457	6.12
19	A"	1396	1263	0.13
20	A"	1208	1093	1.10
21	A"	849	768	1.90
22	A"	803	726	50.34
23	A"	405	366	11.36
24	A"	242	219	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	-1.453	0.000
C2	0.737	-0.424	0.000
C3	0.000	0.846	0.000
C4	-1.517	0.651	0.000
H5	1.842	-2.368	0.000
H6	0.300	1.418	0.870
H7	0.300	1.418	-0.870
H8	-2.016	1.612	0.000
H9	-1.835	0.100	-0.876
H10	-1.835	0.100	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1825	2.6509	3.5317	1.0538	3.1689	3.1689	4.5303	3.6239	3.6239
C2	1.1825		1.4684	2.4971	2.2363	2.0838	2.0838	3.4243	2.7671	2.7671
C3	2.6509	1.4684		1.5294	3.7047	1.0835	1.0835	2.1568	2.1655	2.1655
C4	3.5317	2.4971	1.5294		4.5162	2.1554	2.1554	1.0832	1.0823	1.0823
H5	1.0538	2.2363	3.7047	4.5162		4.1802	4.1802	5.5433	4.5145	4.5145
H6	3.1689	2.0838	1.0835	2.1554	4.1802		1.7394	2.4814	3.0562	2.5084
H7	3.1689	2.0838	1.0835	2.1554	4.1802	1.7394		2.4814	2.5084	3.0562
H8	4.5303	3.4243	2.1568	1.0832	5.5433	2.4814	2.4814		1.7564	1.7564
H9	3.6239	2.7671	2.1655	1.0823	4.5145	3.0562	2.5084	1.7564		1.7525
H10	3.6239	2.7671	2.1655	1.0823	4.5145	2.5084	3.0562	1.7564	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.404	C2	C1	H5	179.839
C2	C3	C4	112.792	C2	C3	H6	108.545
C2	C3	H7	108.545	C3	C4	H8	110.114
C3	C4	H9	110.860	C3	C4	H10	110.860
C4	C3	H6	109.991	C4	C3	H7	109.991
H6	C3	H7	106.781	H8	C4	H9	108.403
H8	C4	H10	108.403	H9	C4	H10	108.117

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

using model chemistry: HF/daug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-2.294
2	C	2.120
3	C	-0.973
4	C	-1.068
5	H	0.846
6	H	0.037
7	H	0.037
8	H	0.610
9	H	0.342
10	H	0.342

	x	y	z	Total
	-0.494	0.652	0.000	0.818
CHELPG
AIM
ESP

	x	y	z
x	7.174	-1.451	0.000
y	-1.451	7.817	0.000
z	0.000	0.000	5.612

<r²>	93.254
(<r²>)^1/2	9.657

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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