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	hartrees
Energy at 0K	-116.661834
Energy at 298.15K
HF Energy	-116.661834
Nuclear repulsion energy	58.985732

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	3477	3477	61.84	26.41	0.23	0.38
2	A₁	3057	3057	14.13	220.53	0.01	0.02
3	A₁	2253	2253	9.29	136.12	0.19	0.32
4	A₁	1418	1418	0.04	8.66	0.45	0.62
5	A₁	949	949	0.30	4.98	0.05	0.10
6	E	3130	3130	5.31	70.01	0.75	0.86
6	E	3130	3130	5.31	70.31	0.75	0.86
7	E	1484	1484	9.45	6.50	0.75	0.86
7	E	1484	1484	9.49	6.48	0.75	0.86
8	E	1060	1060	0.50	0.27	0.75	0.86
8	E	1060	1060	0.49	0.27	0.75	0.86
9	E	694	694	48.70	3.55	0.75	0.86
9	E	694	694	48.70	3.58	0.75	0.86
10	E	353	353	10.79	5.28	0.75	0.86
10	E	353	353	10.79	5.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.236
C2	0.000	0.000	0.219
C3	0.000	0.000	1.415
H4	0.000	0.000	2.476
H5	0.000	1.019	-1.621
H6	0.883	-0.510	-1.621
H7	-0.883	-0.510	-1.621

	C1	C2	C3	H4	H5	H6	H7
C1		1.4554	2.6509	3.7127	1.0893	1.0893	1.0893
C2	1.4554		1.1955	2.2573	2.1034	2.1034	2.1034
C3	2.6509	1.1955		1.0618	3.2021	3.2021	3.2021
H4	3.7127	2.2573	1.0618		4.2222	4.2222	4.2222
H5	1.0893	2.1034	3.2021	4.2222		1.7652	1.7652
H6	1.0893	2.1034	3.2021	4.2222	1.7652		1.7652
H7	1.0893	2.1034	3.2021	4.2222	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.681
C2	C1	H6	110.681	C2	C1	H7	110.681
C2	C3	H4	180.000	H5	C1	H6	108.235
H5	C1	H7	108.235	H6	C1	H7	108.235

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/cc-pVQZ

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	0.020
2	C	-0.100
3	C	-0.157
4	H	0.101
5	H	0.046
6	H	0.046
7	H	0.046

	x	y	z	Total
	0.000	0.000	-0.828	0.828
CHELPG
AIM
ESP

	x	y	z
x	3.932	0.000	0.000
y	0.000	3.932	-0.000
z	0.000	-0.000	7.356

<r²>	49.611
(<r²>)^1/2	7.044

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)