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	hartrees
Energy at 0K	-191.779978
Energy at 298.15K	-191.783163
HF Energy	-191.545257
Nuclear repulsion energy	102.123434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3686	30.78
2	A'	3491	3349	54.89
3	A'	3016	2894	42.18
4	A'	2197	2108	1.59
5	A'	1522	1460	0.73
6	A'	1464	1405	26.03
7	A'	1257	1206	72.14
8	A'	1067	1023	109.50
9	A'	918	880	9.16
10	A'	691	663	36.69
11	A'	554	532	3.11
12	A'	211	202	7.86
13	A"	3045	2921	26.41
14	A"	1268	1217	0.08
15	A"	1041	999	4.77
16	A"	642	616	46.62
17	A"	315	302	2.61
18	A"	205	197	121.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.661	-0.510	0.000
C2	0.000	0.793	0.000
C3	0.525	1.877	0.000
O4	0.318	-1.534	0.000
H5	-1.306	-0.565	0.882
H6	-1.306	-0.565	-0.882
H7	1.015	2.816	0.000
H8	-0.132	-2.381	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4611	2.6647	1.4169	1.0944	1.0944	3.7244	1.9445
C2	1.4611		1.2037	2.3488	2.0809	2.0809	2.2633	3.1770
C3	2.6647	1.2037		3.4166	3.1771	3.1771	1.0598	4.3079
O4	1.4169	2.3488	3.4166		2.0869	2.0869	4.4053	0.9595
H5	1.0944	2.0809	3.1771	2.0869		1.7646	4.1954	2.3352
H6	1.0944	2.0809	3.1771	2.0869	1.7646		4.1954	2.3352
H7	3.7244	2.2633	1.0598	4.4053	4.1954	4.1954		5.3222
H8	1.9445	3.1770	4.3079	0.9595	2.3352	2.3352	5.3222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.955	C1	O4	H8	108.283
C2	C1	O4	109.387	C2	C1	H5	108.177
C2	C1	H6	108.177	C2	C3	H7	178.277
O4	C1	H5	111.760	O4	C1	H6	111.760
H5	C1	H6	107.444

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)

using model chemistry: B2PLYP/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	0.022
2	C	-0.047
3	C	-0.160
4	O	-0.355
5	H	0.080
6	H	0.080
7	H	0.171
8	H	0.209

	x	y	z
x	4.720	1.261	0.000
y	1.261	7.527	0.000
z	0.000	0.000	3.811

<r²>	84.361
(<r²>)^1/2	9.185

All results from a given calculation for C3H4O (2-Propyn-1-ol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)