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	hartrees
Energy at 0K	-155.914130
Energy at 298.15K	-155.919134
HF Energy	-155.914130
Nuclear repulsion energy	102.466503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3369	65.82
2	A'	3142	3032	22.44
3	A'	3054	2947	26.61
4	A'	3039	2933	18.32
5	A'	2235	2157	5.45
6	A'	1475	1424	3.52
7	A'	1444	1393	3.07
8	A'	1391	1342	0.83
9	A'	1336	1289	11.61
10	A'	1084	1046	2.92
11	A'	1044	1007	0.17
12	A'	860	830	0.09
13	A'	662	639	40.18
14	A'	516	498	5.43
15	A'	201	194	1.09
16	A"	3147	3037	19.50
17	A"	3078	2970	6.63
18	A"	1464	1413	6.37
19	A"	1274	1229	0.05
20	A"	1091	1053	0.87
21	A"	784	757	1.81
22	A"	653	630	41.58
23	A"	362	349	5.56
24	A"	225	217	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.626	-1.883	0.000
C2	0.000	-0.844	0.000
C3	0.736	0.418	0.000
C4	-0.176	1.649	0.000
H5	-1.176	-2.804	0.000
H6	1.400	0.441	0.881
H7	1.400	0.441	-0.881
H8	0.424	2.571	0.000
H9	-0.824	1.659	-0.889
H10	-0.824	1.659	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2132	2.6738	3.5605	1.0724	3.2071	3.2071	4.5765	3.6572	3.6572
C2	1.2132		1.4607	2.4991	2.2856	2.0950	2.0950	3.4415	2.7811	2.7811
C3	2.6738	1.4607		1.5321	3.7462	1.1039	1.1039	2.1758	2.1827	2.1827
C4	3.5605	2.4991	1.5321		4.5636	2.1726	2.1726	1.1007	1.1003	1.1003
H5	1.0724	2.2856	3.7462	4.5636		4.2360	4.2360	5.6083	4.5640	4.5640
H6	3.2071	2.0950	1.1039	2.1726	4.2360		1.7626	2.5031	3.0927	2.5357
H7	3.2071	2.0950	1.1039	2.1726	4.2360	1.7626		2.5031	2.5357	3.0927
H8	4.5765	3.4415	2.1758	1.1007	5.6083	2.5031	2.5031		1.7838	1.7838
H9	3.6572	2.7811	2.1827	1.1003	4.5640	3.0927	2.5357	1.7838		1.7787
H10	3.6572	2.7811	2.1827	1.1003	4.5640	2.5357	3.0927	1.7838	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.166	C2	C1	H5	179.759
C2	C3	C4	113.222	C2	C3	H6	108.753
C2	C3	H7	108.753	C3	C4	H8	110.392
C3	C4	H9	110.963	C3	C4	H10	110.963
C4	C3	H6	109.950	C4	C3	H7	109.950
H6	C3	H7	105.943	H8	C4	H9	108.285
H8	C4	H10	108.285	H9	C4	H10	107.848

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.424
2	C	0.289
3	C	-0.080
4	C	-0.083
5	H	0.001
6	H	0.071
7	H	0.071
8	H	0.041
9	H	0.057
10	H	0.057

	x	y	z	Total
	0.319	0.722	0.000	0.789
CHELPG
AIM
ESP

	x	y	z
x	5.503	1.576	0.000
y	1.576	8.235	0.000
z	0.000	0.000	4.368

<r²>	94.139
(<r²>)^1/2	9.703

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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