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	hartrees
Energy at 0K	-155.750184
Energy at 298.15K	-155.755032
HF Energy	-155.750184
Nuclear repulsion energy	101.918130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3399	63.57
2	A'	3068	3050	21.56
3	A'	2981	2964	26.74
4	A'	2957	2940	19.00
5	A'	2169	2157	5.82
6	A'	1429	1420	3.01
7	A'	1393	1385	2.74
8	A'	1342	1334	0.54
9	A'	1287	1280	12.41
10	A'	1049	1043	2.48
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'	191	190	0.86
16	A"	3072	3054	18.54
17	A"	2992	2975	7.32
18	A"	1416	1407	5.96
19	A"	1231	1224	0.06
20	A"	1053	1047	0.79
21	A"	759	755	1.66
22	A"	602	599	40.05
23	A"	344	342	3.89
24	A"	219	217	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.891	0.000
C2	0.000	-0.846	0.000
C3	0.740	0.416	0.000
C4	-0.172	1.656	0.000
H5	-1.194	-2.815	0.000
H6	1.411	0.441	0.887
H7	1.411	0.441	-0.887
H8	0.435	2.583	0.000
H9	-0.825	1.668	-0.895
H10	-0.825	1.668	0.895

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2236	2.6864	3.5774	1.0789	3.2272	3.2272	4.6007	3.6741	3.6741
C2	1.2236		1.4629	2.5081	2.3025	2.1053	2.1053	3.4568	2.7928	2.7928
C3	2.6864	1.4629		1.5396	3.7653	1.1123	1.1123	2.1888	2.1948	2.1948
C4	3.5774	2.5081	1.5396		4.5861	2.1842	2.1842	1.1082	1.1079	1.1079
H5	1.0789	2.3025	3.7653	4.5861		4.2624	4.2624	5.6384	4.5856	4.5856
H6	3.2272	2.1053	1.1123	2.1842	4.2624		1.7738	2.5161	3.1113	2.5505
H7	3.2272	2.1053	1.1123	2.1842	4.2624	1.7738		2.5161	2.5505	3.1113
H8	4.6007	3.4568	2.1888	1.1082	5.6384	2.5161	2.5161		1.7964	1.7964
H9	3.6741	2.7928	2.1948	1.1079	4.5856	3.1113	2.5505	1.7964		1.7902
H10	3.6741	2.7928	2.1948	1.1079	4.5856	2.5505	3.1113	1.7964	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.037	C2	C1	H5	179.748
C2	C3	C4	113.274	C2	C3	H6	108.916
C2	C3	H7	108.916	C3	C4	H8	110.447
C3	C4	H9	110.941	C3	C4	H10	110.941
C4	C3	H6	109.848	C4	C3	H7	109.848
H6	C3	H7	105.757	H8	C4	H9	108.311
H8	C4	H10	108.311	H9	C4	H10	107.785

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

using model chemistry: PBEPBEultrafine/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	5.679	1.659	0.000
y	1.659	8.571	0.000
z	0.000	0.000	4.478

<r²>	95.034
(<r²>)^1/2	9.749

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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