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	hartrees
Energy at 0K	-156.005309
Energy at 298.15K	-156.010273
HF Energy	-156.005309
Nuclear repulsion energy	102.762383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3349	48.38
2	A'	3107	3002	37.98
3	A'	3041	2939	33.29
4	A'	3026	2924	22.33
5	A'	2222	2147	4.03
6	A'	1524	1473	4.72
7	A'	1494	1444	3.26
8	A'	1426	1378	2.33
9	A'	1360	1314	9.29
10	A'	1097	1060	3.43
11	A'	1022	988	0.34
12	A'	848	820	0.04
13	A'	629	608	49.48
14	A'	519	501	4.91
15	A'	200	193	1.06
16	A"	3115	3010	36.38
17	A"	3050	2947	10.12
18	A"	1515	1464	8.01
19	A"	1303	1259	0.05
20	A"	1119	1081	0.51
21	A"	793	766	0.99
22	A"	620	600	50.99
23	A"	357	345	5.09
24	A"	225	218	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	-1.462	0.000
C2	0.740	-0.416	0.000
C3	0.000	0.845	0.000
C4	-1.526	0.650	0.000
H5	1.860	-2.385	0.000
H6	0.298	1.434	0.875
H7	0.298	1.434	-0.875
H8	-2.035	1.618	0.000
H9	-1.848	0.095	-0.883
H10	-1.848	0.095	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2020	2.6638	3.5533	1.0638	3.1967	3.1967	4.5626	3.6491	3.6491
C2	1.2020		1.4619	2.5036	2.2658	2.0933	2.0933	3.4398	2.7818	2.7818
C3	2.6638	1.4619		1.5379	3.7277	1.0959	1.0959	2.1763	2.1816	2.1816
C4	3.5533	2.5036	1.5379		4.5471	2.1687	2.1687	1.0932	1.0920	1.0920
H5	1.0638	2.2658	3.7277	4.5471		4.2179	4.2179	5.5850	4.5476	4.5476
H6	3.1967	2.0933	1.0959	2.1687	4.2179		1.7507	2.4978	3.0804	2.5294
H7	3.1967	2.0933	1.0959	2.1687	4.2179	1.7507		2.4978	2.5294	3.0804
H8	4.5626	3.4398	2.1763	1.0932	5.5850	2.4978	2.4978		1.7703	1.7703
H9	3.6491	2.7818	2.1816	1.0920	4.5476	3.0804	2.5294	1.7703		1.7657
H10	3.6491	2.7818	2.1816	1.0920	4.5476	2.5294	3.0804	1.7703	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.118	C2	C1	H5	179.766
C2	C3	C4	113.120	C2	C3	H6	109.007
C2	C3	H7	109.007	C3	C4	H8	110.475
C3	C4	H9	110.960	C3	C4	H10	110.960
C4	C3	H6	109.717	C4	C3	H7	109.717
H6	C3	H7	106.021	H8	C4	H9	108.221
H8	C4	H10	108.221	H9	C4	H10	107.895

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.294
2	C	0.084
3	C	-0.540
4	C	-0.603
5	H	0.241
6	H	0.235
7	H	0.235
8	H	0.208
9	H	0.218
10	H	0.218

	x	y	z	Total
	-0.415	0.587	0.000	0.719
CHELPG
AIM
ESP

	x	y	z
x	6.299	-1.880	0.000
y	-1.880	7.480	0.000
z	0.000	0.000	4.490

<r²>	94.107
(<r²>)^1/2	9.701

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

using model chemistry: B3LYP/6-311G*

States and conformations

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