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	hartrees
Energy at 0K	-192.967145
Energy at 298.15K	-192.973400
HF Energy	-192.748299
Nuclear repulsion energy	116.622950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3826	9.70
2	A	3248	3248	21.07
3	A	3181	3181	8.64
4	A	3158	3158	14.31
5	A	3042	3042	57.24
6	A	3002	3002	65.52
7	A	1722	1722	1.51
8	A	1545	1545	1.53
9	A	1500	1500	13.75
10	A	1449	1449	3.61
11	A	1327	1327	1.31
12	A	1300	1300	31.79
13	A	1261	1261	64.52
14	A	1180	1180	14.12
15	A	1075	1075	82.32
16	A	1033	1033	22.67
17	A	980	980	7.29
18	A	940	940	45.27
19	A	931	931	3.89
20	A	656	656	5.39
21	A	452	452	4.35
22	A	336	336	12.28
23	A	267	267	141.85
24	A	117	117	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.459	0.278
C2	-0.666	-0.358	0.253
C3	-1.836	0.073	-0.214
O4	1.625	-0.305	-0.331
H5	0.426	1.409	-0.247
H6	0.846	0.691	1.321
H7	-0.571	-1.360	0.662
H8	-2.722	-0.549	-0.187
H9	-1.949	1.064	-0.640
H10	2.460	0.139	-0.166

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4951	2.5019	1.4255	1.0974	1.0993	2.1899	3.4903	2.7641	1.9519
C2	1.4951		1.3315	2.3641	2.1362	2.1273	1.0867	2.1121	2.1137	3.1928
C3	2.5019	1.3315		3.4830	2.6275	3.1513	2.1025	1.0833	1.0852	4.2969
O4	1.4255	2.3641	3.4830		2.0931	2.0802	2.6301	4.3562	3.8397	0.9607
H5	1.0974	2.1362	2.6275	2.0931		1.7749	3.0803	3.7084	2.4323	2.3991
H6	1.0993	2.1273	3.1513	2.0802	1.7749		2.5788	4.0677	3.4348	2.2631
H7	2.1899	1.0867	2.1025	2.6301	3.0803	2.5788		2.4511	3.0779	3.4814
H8	3.4903	2.1121	1.0833	4.3562	3.7084	4.0677	2.4511		1.8457	5.2282
H9	2.7641	2.1137	1.0852	3.8397	2.4323	3.4348	3.0779	1.8457		4.5303
H10	1.9519	3.1928	4.2969	0.9607	2.3991	2.2631	3.4814	5.2282	4.5303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.430	C1	C2	H7	115.113
C1	O4	H10	108.188	C2	C1	O4	108.060
C2	C1	H5	110.025	C2	C1	H6	109.204
C2	C3	H8	121.665	C2	C3	H9	121.664
C3	C2	H7	120.454	O4	C1	H5	111.456
O4	C1	H6	110.288	H5	C1	H6	107.793
H8	C3	H9	116.671

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: B2PLYP=FULL/6-311G*

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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All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)