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	hartrees
Energy at 0K	-155.750193
Energy at 298.15K	-155.755043
HF Energy	-155.750193
Nuclear repulsion energy	101.920670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3401	63.52
2	A'	3069	3051	21.52
3	A'	2983	2966	26.76
4	A'	2959	2941	19.00
5	A'	2170	2157	5.83
6	A'	1429	1421	3.01
7	A'	1394	1386	2.72
8	A'	1343	1335	0.54
9	A'	1289	1282	12.40
10	A'	1049	1043	2.51
11	A'	1019	1013	0.11
12	A'	842	837	0.20
13	A'	613	610	39.29
14	A'	496	493	3.11
15	A'	192	191	0.85
16	A"	3074	3056	18.52
17	A"	2993	2976	7.37
18	A"	1416	1408	5.96
19	A"	1233	1225	0.07
20	A"	1054	1048	0.81
21	A"	761	757	1.67
22	A"	602	598	40.03
23	A"	344	342	3.89
24	A"	218	217	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.890	0.000
C2	0.000	-0.846	0.000
C3	0.740	0.416	0.000
C4	-0.172	1.656	0.000
H5	-1.195	-2.814	0.000
H6	1.411	0.440	0.887
H7	1.411	0.440	-0.887
H8	0.435	2.583	0.000
H9	-0.825	1.667	-0.895
H10	-0.825	1.667	0.895

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2236	2.6864	3.5769	1.0789	3.2273	3.2273	4.6004	3.6733	3.6733
C2	1.2236		1.4629	2.5079	2.3025	2.1053	2.1053	3.4566	2.7924	2.7924
C3	2.6864	1.4629		1.5396	3.7653	1.1123	1.1123	2.1888	2.1947	2.1947
C4	3.5769	2.5079	1.5396		4.5856	2.1842	2.1842	1.1082	1.1079	1.1079
H5	1.0789	2.3025	3.7653	4.5856		4.2626	4.2626	5.6380	4.5847	4.5847
H6	3.2273	2.1053	1.1123	2.1842	4.2626		1.7738	2.5162	3.1113	2.5504
H7	3.2273	2.1053	1.1123	2.1842	4.2626	1.7738		2.5162	2.5504	3.1113
H8	4.6004	3.4566	2.1888	1.1082	5.6380	2.5162	2.5162		1.7964	1.7964
H9	3.6733	2.7924	2.1947	1.1079	4.5847	3.1113	2.5504	1.7964		1.7901
H10	3.6733	2.7924	2.1947	1.1079	4.5847	2.5504	3.1113	1.7964	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.016	C2	C1	H5	179.745
C2	C3	C4	113.260	C2	C3	H6	108.919
C2	C3	H7	108.919	C3	C4	H8	110.452
C3	C4	H9	110.934	C3	C4	H10	110.934
C4	C3	H6	109.854	C4	C3	H7	109.854
H6	C3	H7	105.755	H8	C4	H9	108.317
H8	C4	H10	108.317	H9	C4	H10	107.781

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

using model chemistry: PBEPBE/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	-0.414
2	C	0.322
3	C	-0.067
4	C	-0.056
5	H	-0.027
6	H	0.059
7	H	0.059
8	H	0.031
9	H	0.047
10	H	0.047

	x	y	z	Total
	0.331	0.722	0.000	0.794
CHELPG
AIM
ESP

	x	y	z
x	5.681	1.660	0.000
y	1.660	8.570	0.000
z	0.000	0.000	4.478

<r²>	95.023
(<r²>)^1/2	9.748

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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