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	hartrees
Energy at 0K	-116.614710
Energy at 298.15K
HF Energy	-116.614710
Nuclear repulsion energy	58.506361

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	3495	3329	61.98	29.09	0.25	0.41
2	A₁	3059	2914	16.86	195.01	0.01	0.01
3	A₁	2267	2159	5.83	100.50	0.31	0.47
4	A₁	1399	1332	0.18	12.75	0.53	0.69
5	A₁	959	913	0.35	3.86	0.16	0.28
6	E	3148	2998	5.31	88.84	0.75	0.86
6	E	3148	2998	5.32	88.82	0.75	0.86
7	E	1458	1389	9.00	14.21	0.75	0.86
7	E	1458	1389	8.96	14.22	0.75	0.86
8	E	1047	997	1.40	0.18	0.75	0.86
8	E	1047	997	1.40	0.18	0.75	0.86
9	E	683	650	40.64	1.13	0.75	0.86
9	E	683	650	40.64	1.13	0.75	0.86
10	E	350	333	8.25	9.36	0.75	0.86
10	E	350	333	8.24	9.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.217
C3	0.000	0.000	1.427
H4	0.000	0.000	2.499
H5	0.000	1.028	-1.633
H6	0.891	-0.514	-1.633
H7	-0.891	-0.514	-1.633

	C1	C2	C3	H4	H5	H6	H7
C1		1.4607	2.6700	3.7420	1.0998	1.0998	1.0998
C2	1.4607		1.2093	2.2813	2.1171	2.1171	2.1171
C3	2.6700	1.2093		1.0720	3.2281	3.2281	3.2281
H4	3.7420	2.2813	1.0720		4.2579	4.2579	4.2579
H5	1.0998	2.1171	3.2281	4.2579		1.7813	1.7813
H6	1.0998	2.1171	3.2281	4.2579	1.7813		1.7813
H7	1.0998	2.1171	3.2281	4.2579	1.7813	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.762
C2	C1	H6	110.762	C2	C1	H7	110.762
C2	C3	H4	180.000	H5	C1	H6	108.150
H5	C1	H7	108.150	H6	C1	H7	108.150

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/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	-0.002
2	C	0.170
3	C	-0.416
4	H	0.008
5	H	0.080
6	H	0.080
7	H	0.080

	x	y	z	Total
	0.000	0.000	-0.782	0.782
CHELPG
AIM
ESP

	x	y	z
x	2.896	0.000	0.000
y	0.000	2.896	-0.000
z	0.000	-0.000	6.968

<r²>	50.053
(<r²>)^1/2	7.075

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)