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	hartrees
Energy at 0K	-116.620152
Energy at 298.15K
HF Energy	-116.620152
Nuclear repulsion energy	58.523335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3493	3344	59.86	25.14	0.26	0.42
2	A₁	3057	2927	17.11	230.16	0.02	0.03
3	A₁	2254	2158	9.67	159.93	0.14	0.25
4	A₁	1395	1335	0.00	7.79	0.45	0.62
5	A₁	953	913	0.47	6.39	0.03	0.06
6	E	3142	3008	5.92	68.98	0.75	0.86
6	E	3142	3008	5.91	68.90	0.75	0.86
7	E	1457	1395	9.53	5.30	0.75	0.86
7	E	1457	1395	9.57	5.31	0.75	0.86
8	E	1040	996	0.15	0.25	0.75	0.86
8	E	1040	996	0.15	0.25	0.75	0.86
9	E	640	613	53.68	3.53	0.75	0.86
9	E	640	613	53.67	3.54	0.75	0.86
10	E	329	315	8.70	4.25	0.75	0.86
10	E	329	315	8.70	4.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.217
C3	0.000	0.000	1.427
H4	0.000	0.000	2.496
H5	0.000	1.028	-1.630
H6	0.890	-0.514	-1.630
H7	-0.890	-0.514	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4621	2.6715	3.7412	1.0978	1.0978	1.0978
C2	1.4621		1.2094	2.2791	2.1141	2.1141	2.1141
C3	2.6715	1.2094		1.0696	3.2250	3.2250	3.2250
H4	3.7412	2.2791	1.0696		4.2525	4.2525	4.2525
H5	1.0978	2.1141	3.2250	4.2525		1.7804	1.7804
H6	1.0978	2.1141	3.2250	4.2525	1.7804		1.7804
H7	1.0978	2.1141	3.2250	4.2525	1.7804	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.546
C2	C1	H6	110.545	C2	C1	H7	110.545
C2	C3	H4	180.000	H5	C1	H6	108.376
H5	C1	H7	108.376	H6	C1	H7	108.376

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/aug-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	0.386
2	C	-0.826
3	C	1.183
4	H	-0.615
5	H	-0.043
6	H	-0.043
7	H	-0.043

	x	y	z	Total
	0.000	0.000	-0.846	0.846
CHELPG
AIM
ESP

	x	y	z
x	4.333	0.000	0.000
y	0.000	4.332	-0.000
z	0.000	-0.000	7.650

<r²>	50.277
(<r²>)^1/2	7.091

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)