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	hartrees
Energy at 0K	-154.958611
Energy at 298.15K	-154.963972
HF Energy	-154.958611
Nuclear repulsion energy	103.466863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3294	66.57
2	A'	3230	2940	45.40
3	A'	3178	2893	15.92
4	A'	3167	2883	34.54
5	A'	2376	2163	6.10
6	A'	1620	1475	3.19
7	A'	1600	1457	2.98
8	A'	1536	1399	1.13
9	A'	1473	1341	12.17
10	A'	1180	1074	3.49
11	A'	1077	980	0.61
12	A'	886	806	0.80
13	A'	810	737	47.82
14	A'	568	517	13.51
15	A'	227	206	1.88
16	A"	3240	2950	43.30
17	A"	3203	2916	2.59
18	A"	1611	1467	6.13
19	A"	1396	1271	0.13
20	A"	1208	1099	1.12
21	A"	848	772	1.82
22	A"	802	730	50.42
23	A"	405	369	11.34
24	A"	241	219	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	-1.453	0.000
C2	0.738	-0.423	0.000
C3	0.000	0.846	0.000
C4	-1.517	0.650	0.000
H5	1.842	-2.368	0.000
H6	0.300	1.419	0.870
H7	0.300	1.419	-0.870
H8	-2.017	1.611	0.000
H9	-1.834	0.100	-0.876
H10	-1.834	0.100	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1826	2.6509	3.5310	1.0535	3.1691	3.1691	4.5298	3.6227	3.6227
C2	1.1826		1.4684	2.4971	2.2361	2.0837	2.0837	3.4243	2.7669	2.7669
C3	2.6509	1.4684		1.5294	3.7045	1.0835	1.0835	2.1569	2.1654	2.1654
C4	3.5310	2.4971	1.5294		4.5153	2.1556	2.1556	1.0832	1.0823	1.0823
H5	1.0535	2.2361	3.7045	4.5153		4.1802	4.1802	5.5425	4.5132	4.5132
H6	3.1691	2.0837	1.0835	2.1556	4.1802		1.7393	2.4817	3.0563	2.5086
H7	3.1691	2.0837	1.0835	2.1556	4.1802	1.7393		2.4817	2.5086	3.0563
H8	4.5298	3.4243	2.1569	1.0832	5.5425	2.4817	2.4817		1.7565	1.7565
H9	3.6227	2.7669	2.1654	1.0823	4.5132	3.0563	2.5086	1.7565		1.7525
H10	3.6227	2.7669	2.1654	1.0823	4.5132	2.5086	3.0563	1.7565	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.316	C2	C1	H5	179.769
C2	C3	C4	112.791	C2	C3	H6	108.539
C2	C3	H7	108.539	C3	C4	H8	110.117
C3	C4	H9	110.852	C3	C4	H10	110.852
C4	C3	H6	110.003	C4	C3	H7	110.003
H6	C3	H7	106.769	H8	C4	H9	108.410
H8	C4	H10	108.410	H9	C4	H10	108.115

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

using model chemistry: HF/aug-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	-1.658
2	C	0.988
3	C	-0.371
4	C	-0.924
5	H	0.536
6	H	0.268
7	H	0.268
8	H	0.298
9	H	0.298
10	H	0.298

	x	y	z	Total
	-0.495	0.651	0.000	0.818
CHELPG
AIM
ESP

	x	y	z
x	7.164	-1.455	0.000
y	-1.455	7.816	0.000
z	0.000	0.000	5.599

<r²>	93.241
(<r²>)^1/2	9.656

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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