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	hartrees
Energy at 0K	-193.074193
Energy at 298.15K	-193.081178
HF Energy	-193.074193
Nuclear repulsion energy	124.445879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3670	28.80
2	A	3268	3131	9.03
3	A	3252	3116	2.49
4	A	3166	3034	4.69
5	A	3155	3023	12.27
6	A	3122	2992	38.55
7	A	1509	1446	23.73
8	A	1423	1363	2.96
9	A	1410	1351	3.72
10	A	1309	1255	98.24
11	A	1250	1198	40.07
12	A	1199	1149	7.03
13	A	1184	1135	0.12
14	A	1116	1070	0.83
15	A	1058	1014	6.47
16	A	1050	1006	15.12
17	A	998	957	8.37
18	A	945	906	23.96
19	A	845	810	10.87
20	A	818	784	5.13
21	A	761	730	3.06
22	A	409	391	14.94
23	A	403	387	11.82
24	A	330	316	103.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	-0.012	0.479
C2	0.907	-0.741	-0.133
C3	0.885	0.771	-0.138
O4	-1.454	-0.111	-0.200
H5	-0.313	-0.014	1.573
H6	1.610	-1.257	0.521
H7	0.699	-1.240	-1.080
H8	1.573	1.310	0.515
H9	0.674	1.255	-1.093
H10	-1.914	0.729	-0.085

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4909	1.5037	1.3930	1.0970	2.2310	2.1954	2.2451	2.2160	1.9145
C2	1.4909		1.5117	2.4439	2.2198	1.0903	1.0904	2.2515	2.2265	3.1811
C3	1.5037	1.5117		2.5003	2.2314	2.2520	2.2281	1.0910	1.0909	2.7998
O4	1.3930	2.4439	2.5003		2.1104	3.3493	2.5851	3.4195	2.6815	0.9649
H5	1.0970	2.2198	2.2314	2.1104		2.5198	3.0929	2.5358	3.1129	2.4217
H6	2.2310	1.0903	2.2520	3.3493	2.5198		1.8422	2.5672	3.1287	4.0901
H7	2.1954	1.0904	2.2281	2.5851	3.0929	1.8422		3.1319	2.4947	3.4195
H8	2.2451	2.2515	1.0910	3.4195	2.5358	2.5672	3.1319		1.8427	3.5857
H9	2.2160	2.2265	1.0909	2.6815	3.1129	3.1287	2.4947	1.8427		2.8264
H10	1.9145	3.1811	2.7998	0.9649	2.4217	4.0901	3.4195	3.5857	2.8264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.100	C1	C2	H6	118.800
C1	C2	H7	115.670	C1	C3	C2	59.261
C1	C3	H8	118.968	C1	C3	H9	116.413
C1	O4	H10	107.180	C2	C1	C3	60.639
C2	C1	O4	115.833	C2	C1	H5	117.325
C2	C3	H8	118.886	C2	C3	H9	116.692
C3	C1	O4	119.304	C3	C1	H5	117.328
C3	C2	H6	118.988	C3	C2	H7	116.876
O4	C1	H5	115.378	H6	C2	H7	115.298
H8	C3	H9	115.240

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: mPW1PW91/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	0.032
2	C	-0.061
3	C	-0.086
4	O	-0.256
5	H	0.022
6	H	0.049
7	H	0.058
8	H	0.046
9	H	0.048
10	H	0.149

	x	y	z	Total
	0.208	1.272	0.648	1.442
CHELPG
AIM
ESP

	x	y	z
x	5.438	-0.202	0.080
y	-0.202	5.172	0.007
z	0.080	0.007	4.771

<r²>	72.941
(<r²>)^1/2	8.541

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)