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	hartrees
Energy at 0K	-116.705023
Energy at 298.15K
HF Energy	-116.705023
Nuclear repulsion energy	58.901670

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	3469	3469	63.03	24.70	0.29	0.45
2	A₁	3029	3029	17.59	233.10	0.02	0.05
3	A₁	2225	2225	10.25	182.70	0.12	0.22
4	A₁	1413	1413	0.04	12.66	0.38	0.55
5	A₁	941	941	0.32	5.00	0.02	0.03
6	E	3086	3086	6.36	79.01	0.75	0.86
6	E	3086	3086	6.36	78.35	0.75	0.86
7	E	1478	1478	8.60	6.48	0.75	0.86
7	E	1478	1478	8.60	6.10	0.75	0.86
8	E	1058	1058	0.21	0.17	0.75	0.86
8	E	1058	1058	0.21	0.13	0.75	0.86
9	E	672	672	47.82	3.04	0.75	0.86
9	E	672	672	47.81	3.04	0.75	0.86
10	E	346	346	10.00	2.62	0.75	0.86
10	E	346	346	10.00	2.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.237
C2	0.000	0.000	0.219
C3	0.000	0.000	1.418
H4	0.000	0.000	2.479
H5	0.000	1.019	-1.626
H6	0.882	-0.509	-1.626
H7	-0.882	-0.509	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4552	2.6543	3.7153	1.0909	1.0909	1.0909
C2	1.4552		1.1991	2.2602	2.1074	2.1074	2.1074
C3	2.6543	1.1991		1.0611	3.2098	3.2098	3.2098
H4	3.7153	2.2602	1.0611		4.2295	4.2295	4.2295
H5	1.0909	2.1074	3.2098	4.2295		1.7648	1.7648
H6	1.0909	2.1074	3.2098	4.2295	1.7648		1.7648
H7	1.0909	2.1074	3.2098	4.2295	1.7648	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.922
C2	C1	H6	110.922	C2	C1	H7	110.922
C2	C3	H4	180.000	H5	C1	H6	107.982
H5	C1	H7	107.982	H6	C1	H7	107.982

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYP/daug-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	-0.362
2	C	1.117
3	C	-1.623
4	H	0.878
5	H	-0.003
6	H	-0.003
7	H	-0.003

	x	y	z	Total
	0.000	0.000	-0.837	0.837
CHELPG
AIM
ESP

<r²>	49.950
(<r²>)^1/2	7.068

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)