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	hartrees
Energy at 0K	-115.193388
Energy at 298.15K
HF Energy	-115.193388
Nuclear repulsion energy	58.266441

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	3720	3720	132.80	23.90	0.30	0.46
2	A₁	3335	3335	0.19	62.31	0.01	0.01
3	A₁	2467	2467	5.94	35.61	0.30	0.46
4	A₁	1575	1575	0.65	15.40	0.63	0.77
5	A₁	997	997	2.14	3.82	0.30	0.46
6	E	3497	3497	0.62	37.40	0.75	0.86
6	E	3497	3497	0.62	37.40	0.75	0.86
7	E	1667	1667	5.94	17.98	0.75	0.86
7	E	1667	1667	5.95	17.98	0.75	0.86
8	E	1157	1157	4.08	0.05	0.75	0.86
8	E	1157	1157	4.08	0.05	0.75	0.86
9	E	781	781	18.49	0.03	0.75	0.86
9	E	781	781	18.49	0.03	0.75	0.86
10	E	365	365	3.05	5.14	0.75	0.86
10	E	365	365	3.05	5.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.257
C2	0.000	0.000	0.231
C3	0.000	0.000	1.430
H4	0.000	0.000	2.507
H5	0.000	1.032	-1.644
H6	0.894	-0.516	-1.644
H7	-0.894	-0.516	-1.644

	C1	C2	C3	H4	H5	H6	H7
C1		1.4879	2.6864	3.7642	1.1020	1.1020	1.1020
C2	1.4879		1.1985	2.2762	2.1401	2.1401	2.1401
C3	2.6864	1.1985		1.0778	3.2420	3.2420	3.2420
H4	3.7642	2.2762	1.0778		4.2775	4.2775	4.2775
H5	1.1020	2.1401	3.2420	4.2775		1.7871	1.7871
H6	1.1020	2.1401	3.2420	4.2775	1.7871		1.7871
H7	1.1020	2.1401	3.2420	4.2775	1.7871	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.563
C2	C1	H6	110.563	C2	C1	H7	110.563
C2	C3	H4	180.000	H5	C1	H6	108.358
H5	C1	H7	108.358	H6	C1	H7	108.358

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/STO-3G

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	-0.231
2	C	-0.040
3	C	-0.146
4	H	0.114
5	H	0.101
6	H	0.101
7	H	0.101

	x	y	z	Total
	0.000	0.000	-0.557	0.557
CHELPG
AIM
ESP

	x	y	z
x	1.112	0.000	0.000
y	0.000	1.113	-0.000
z	0.000	-0.000	4.015

<r²>	49.777
(<r²>)^1/2	7.055

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)