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	hartrees
Energy at 0K	-193.122215
Energy at 298.15K	-193.128413
HF Energy	-193.122215
Nuclear repulsion energy	116.147777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3667	18.95
2	A	3226	3129	15.60
3	A	3149	3054	6.89
4	A	3131	3037	11.60
5	A	2984	2894	59.30
6	A	2943	2854	64.53
7	A	1725	1673	1.86
8	A	1481	1437	0.89
9	A	1458	1414	14.66
10	A	1408	1366	4.75
11	A	1298	1259	1.11
12	A	1267	1229	38.21
13	A	1225	1188	44.47
14	A	1151	1116	11.86
15	A	1072	1040	87.94
16	A	1025	994	13.97
17	A	963	934	7.76
18	A	945	917	29.58
19	A	916	889	1.42
20	A	647	628	4.91
21	A	449	435	3.57
22	A	325	315	8.07
23	A	251	243	110.11
24	A	113	110	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.590	0.459	0.268
C2	-0.667	-0.360	0.240
C3	-1.848	0.073	-0.206
O4	1.637	-0.308	-0.320
H5	0.427	1.418	-0.265
H6	0.831	0.707	1.324
H7	-0.563	-1.376	0.639
H8	-2.739	-0.559	-0.171
H9	-1.970	1.079	-0.620
H10	2.467	0.164	-0.164

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5001	2.5136	1.4247	1.1091	1.1114	2.1987	3.5087	2.7797	1.9490
C2	1.5001		1.3346	2.3715	2.1473	2.1348	1.0966	2.1218	2.1231	3.2032
C3	2.5136	1.3346		3.5077	2.6437	3.1500	2.1125	1.0929	1.0949	4.3166
O4	1.4247	2.3715	3.5077		2.1083	2.0936	2.6269	4.3856	3.8761	0.9676
H5	1.1091	2.1473	2.6437	2.1083		1.7868	3.0988	3.7339	2.4469	2.3968
H6	1.1114	2.1348	3.1500	2.0936	1.7868		2.5990	4.0723	3.4298	2.2778
H7	2.1987	1.0966	2.1125	2.6269	3.0988	2.5990		2.4606	3.0967	3.4929
H8	3.5087	2.1218	1.0929	4.3856	3.7339	4.0723	2.4606		1.8649	5.2562
H9	2.7797	2.1231	1.0949	3.8761	2.4469	3.4298	3.0967	1.8649		4.5536
H10	1.9490	3.2032	4.3166	0.9676	2.3968	2.2778	3.4929	5.2562	4.5536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.823	C1	C2	H7	114.825
C1	O4	H10	107.570	C2	C1	O4	108.323
C2	C1	H5	109.864	C2	C1	H6	108.751
C2	C3	H8	121.544	C2	C3	H9	121.507
C3	C2	H7	120.346	O4	C1	H5	112.020
O4	C1	H6	110.674	H5	C1	H6	107.165
H8	C3	H9	116.948

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.166
2	C	-0.084
3	C	0.020
4	O	-0.268
5	H	-0.002
6	H	0.012
7	H	-0.008
8	H	0.019
9	H	0.008
10	H	0.138

	x	y	z	Total
	0.495	1.239	0.790	1.550
CHELPG
AIM
ESP

	x	y	z
x	7.683	-0.091	0.811
y	-0.091	5.052	-0.503
z	0.811	-0.503	3.850

<r²>	93.562
(<r²>)^1/2	9.673

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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