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	hartrees
Energy at 0K	-155.803316
Energy at 298.15K	-155.808191
HF Energy	-155.803316
Nuclear repulsion energy	102.525871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3360	62.47
2	A'	3049	3015	22.74
3	A'	2976	2943	26.72
4	A'	2953	2920	15.96
5	A'	2154	2130	12.31
6	A'	1451	1435	4.00
7	A'	1417	1402	4.12
8	A'	1355	1340	1.93
9	A'	1295	1280	7.88
10	A'	1051	1040	2.78
11	A'	1007	995	0.22
12	A'	834	825	0.17
13	A'	626	618	45.89
14	A'	503	497	6.34
15	A'	193	191	1.40
16	A"	3054	3020	19.36
17	A"	2979	2946	4.25
18	A"	1442	1426	7.47
19	A"	1242	1228	0.01
20	A"	1064	1052	1.00
21	A"	759	751	1.00
22	A"	618	611	47.95
23	A"	346	342	6.97
24	A"	210	208	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.632	-1.878	0.000
C2	0.000	-0.845	0.000
C3	0.738	0.412	0.000
C4	-0.174	1.650	0.000
H5	-1.186	-2.794	0.000
H6	1.401	0.437	0.880
H7	1.401	0.437	-0.880
H8	0.429	2.568	0.000
H9	-0.819	1.660	-0.888
H10	-0.819	1.660	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2115	2.6688	3.5585	1.0696	3.2047	3.2047	4.5718	3.6526	3.6526
C2	1.2115		1.4574	2.5013	2.2811	2.0932	2.0932	3.4403	2.7807	2.7807
C3	2.6688	1.4574		1.5380	3.7385	1.1024	1.1024	2.1787	2.1841	2.1841
C4	3.5585	2.5013	1.5380		4.5577	2.1742	2.1742	1.0984	1.0976	1.0976
H5	1.0696	2.2811	3.7385	4.5577		4.2313	4.2313	5.6000	4.5557	4.5557
H6	3.2047	2.0932	1.1024	2.1742	4.2313		1.7607	2.5025	3.0904	2.5347
H7	3.2047	2.0932	1.1024	2.1742	4.2313	1.7607		2.5025	2.5347	3.0904
H8	4.5718	3.4403	2.1787	1.0984	5.6000	2.5025	2.5025		1.7811	1.7811
H9	3.6526	2.7807	2.1841	1.0976	4.5557	3.0904	2.5347	1.7811		1.7754
H10	3.6526	2.7807	2.1841	1.0976	4.5557	2.5347	3.0904	1.7811	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.973	C2	C1	H5	179.737
C2	C3	C4	113.217	C2	C3	H6	108.922
C2	C3	H7	108.922	C3	C4	H8	110.347
C3	C4	H9	110.823	C3	C4	H10	110.823
C4	C3	H6	109.765	C4	C3	H7	109.765
H6	C3	H7	105.989	H8	C4	H9	108.400
H8	C4	H10	108.400	H9	C4	H10	107.957

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

using model chemistry: PBEPBEultrafine/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	-1.305
2	C	0.649
3	C	-0.083
4	C	-0.661
5	H	0.463
6	H	0.162
7	H	0.162
8	H	0.205
9	H	0.204
10	H	0.204

	x	y	z	Total
	0.365	0.807	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	7.130	1.252	0.000
y	1.252	9.796	0.000
z	0.000	0.000	6.100

<r²>	94.510
(<r²>)^1/2	9.722

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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