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	hartrees
Energy at 0K	-155.806016
Energy at 298.15K	-155.810889
HF Energy	-155.806016
Nuclear repulsion energy	102.514800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3406	3365	61.36
2	A	3060	3023	19.98
3	A	3055	3018	23.03
4	A	2983	2947	4.96
5	A	2980	2944	26.38
6	A	2955	2920	16.02
7	A	2156	2130	10.57
8	A	1454	1436	4.03
9	A	1443	1425	7.26
10	A	1420	1402	3.94
11	A	1355	1339	1.89
12	A	1294	1278	7.75
13	A	1240	1225	0.00
14	A	1065	1052	0.83
15	A	1052	1040	2.81
16	A	1009	997	0.21
17	A	835	825	0.21
18	A	758	749	1.17
19	A	627	620	47.70
20	A	619	612	50.32
21	A	505	499	6.34
22	A	350	346	6.83
23	A	213	210	0.60
24	A	193	191	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	-1.859	0.000
C2	0.000	-0.850	0.000
C3	0.754	0.402	0.000
C4	-0.152	1.646	0.000
H5	-1.272	-2.745	0.000
H6	1.414	0.419	0.881
H7	1.414	0.419	-0.881
H8	0.456	2.560	0.000
H9	-0.797	1.658	-0.887
H10	-0.797	1.658	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2115	2.6727	3.5430	1.0699	3.2115	3.2115	4.5606	3.6288	3.6288
C2	1.2115		1.4619	2.5009	2.2814	2.0946	2.0946	3.4410	2.7771	2.7771
C3	2.6727	1.4619		1.5382	3.7422	1.1014	1.1014	2.1784	2.1835	2.1835
C4	3.5430	2.5009	1.5382		4.5309	2.1755	2.1755	1.0980	1.0970	1.0970
H5	1.0699	2.2814	3.7422	4.5309		4.2422	4.2422	5.5790	4.5156	4.5156
H6	3.2115	2.0946	1.1014	2.1755	4.2422		1.7629	2.5057	3.0902	2.5343
H7	3.2115	2.0946	1.1014	2.1755	4.2422	1.7629		2.5057	2.5343	3.0902
H8	4.5606	3.4410	2.1784	1.0980	5.5790	2.5057	2.5057		1.7811	1.7811
H9	3.6288	2.7771	2.1835	1.0970	4.5156	3.0902	2.5343	1.7811		1.7736
H10	3.6288	2.7771	2.1835	1.0970	4.5156	2.5343	3.0902	1.7811	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.373	C2	C1	H5	179.532
C2	C3	C4	112.914	C2	C3	H6	108.788
C2	C3	H7	108.788	C3	C4	H8	110.328
C3	C4	H9	110.799	C3	C4	H10	110.799
C4	C3	H6	109.903	C4	C3	H7	109.903
H6	C3	H7	106.321	H8	C4	H9	108.473
H8	C4	H10	108.473	H9	C4	H10	107.883

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.049
2	C	-0.315
3	C	-0.147
4	C	-0.231
5	H	0.203
6	H	0.091
7	H	0.091
8	H	0.079
9	H	0.090
10	H	0.090

	x	y	z	Total
	0.845	-0.200	0.000	0.868
CHELPG
AIM
ESP

	x	y	z
x	9.767	-0.814	0.000
y	-0.814	6.119	0.000
z	0.000	0.000	5.451

<r²>	94.445
(<r²>)^1/2	9.718

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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