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	hartrees
Energy at 0K	-115.851437
Energy at 298.15K
HF Energy	-115.851437
Nuclear repulsion energy	58.254228

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	3423	3392	51.81	31.32	0.19	0.32
2	A₁	2975	2948	11.77	166.81	0.01	0.02
3	A₁	2186	2166	2.65	81.94	0.32	0.49
4	A₁	1421	1408	1.99	34.34	0.53	0.69
5	A₁	918	910	0.71	1.70	0.18	0.31
6	E	3039	3011	7.52	84.91	0.75	0.86
6	E	3039	3011	7.52	84.91	0.75	0.86
7	E	1502	1489	9.47	24.71	0.75	0.86
7	E	1502	1489	9.47	24.71	0.75	0.86
8	E	1064	1055	6.42	0.06	0.75	0.86
8	E	1064	1055	6.42	0.06	0.75	0.86
9	E	659	653	52.89	0.96	0.75	0.86
9	E	659	653	52.89	0.96	0.75	0.86
10	E	333	330	9.02	10.04	0.75	0.86
10	E	333	330	9.02	10.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.217
C3	0.000	0.000	1.434
H4	0.000	0.000	2.504
H5	0.000	1.033	-1.641
H6	0.895	-0.517	-1.641
H7	-0.895	-0.517	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4647	2.6819	3.7519	1.1055	1.1055	1.1055
C2	1.4647		1.2172	2.2873	2.1259	2.1259	2.1259
C3	2.6819	1.2172		1.0701	3.2441	3.2441	3.2441
H4	3.7519	2.2873	1.0701		4.2720	4.2720	4.2720
H5	1.1055	2.1259	3.2441	4.2720		1.7895	1.7895
H6	1.1055	2.1259	3.2441	4.2720	1.7895		1.7895
H7	1.1055	2.1259	3.2441	4.2720	1.7895	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.840
C2	C1	H6	110.840	C2	C1	H7	110.840
C2	C3	H4	180.000	H5	C1	H6	108.068
H5	C1	H7	108.068	H6	C1	H7	108.068

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.725
2	C	0.112
3	C	-0.365
4	H	0.239
5	H	0.246
6	H	0.246
7	H	0.246

	x	y	z	Total
	0.000	0.000	-0.779	0.779
CHELPG
AIM
ESP

<r²>	50.391
(<r²>)^1/2	7.099

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CCH (propyne)