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	hartrees
Energy at 0K	-173.230696
Energy at 298.15K	-173.239113
Nuclear repulsion energy	125.203573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3380	0.90
2	A	3268	3132	15.39
3	A	3168	3036	6.13
4	A	3105	2975	45.72
5	A	1648	1579	16.56
6	A	1507	1444	22.62
7	A	1407	1349	19.70
8	A	1254	1202	0.63
9	A	1182	1133	4.50
10	A	1049	1005	10.56
11	A	1015	972	7.00
12	A	844	809	33.17
13	A	807	773	106.82
14	A	771	738	4.39
15	A	409	392	5.69
16	A	3612	3462	2.31
17	A	3255	3120	0.21
18	A	3162	3030	20.95
19	A	1443	1383	2.93
20	A	1263	1210	1.10
21	A	1187	1137	0.30
22	A	1118	1071	1.24
23	A	1053	1009	1.20
24	A	914	876	10.57
25	A	837	802	2.67
26	A	397	381	5.34
27	A	265	254	29.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.320	0.419	0.000
H2	-1.265	0.973	0.000
N3	0.906	1.171	0.000
C4	-0.320	-0.881	0.754
C5	-0.320	-0.881	-0.754
H6	0.965	1.770	0.817
H7	0.965	1.770	-0.817
H8	-1.230	-1.176	1.273
H9	-1.230	-1.176	-1.273
H10	0.609	-1.152	1.250
H11	0.609	-1.152	-1.250

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0949	1.4381	1.5023	1.5023	2.0359	2.0359	2.2338	2.2338	2.2119	2.2119
H2	1.0949		2.1793	2.2125	2.2125	2.5049	2.5049	2.4974	2.4974	3.0961	3.0961
N3	1.4381	2.1793		2.5060	2.5060	1.0151	1.0151	3.4185	3.4185	2.6544	2.6544
C4	1.5023	2.2125	2.5060		1.5074	2.9465	3.3385	1.0879	2.2407	1.0876	2.2254
C5	1.5023	2.2125	2.5060	1.5074		3.3385	2.9465	2.2407	1.0879	2.2254	1.0876
H6	2.0359	2.5049	1.0151	2.9465	3.3385		1.6347	3.7015	4.2264	2.9750	3.5970
H7	2.0359	2.5049	1.0151	3.3385	2.9465	1.6347		4.2264	3.7015	3.5970	2.9750
H8	2.2338	2.4974	3.4185	1.0879	2.2407	3.7015	4.2264		2.5455	1.8386	3.1219
H9	2.2338	2.4974	3.4185	2.2407	1.0879	4.2264	3.7015	2.5455		3.1219	1.8386
H10	2.2119	3.0961	2.6544	1.0876	2.2254	2.9750	3.5970	1.8386	3.1219		2.5006
H11	2.2119	3.0961	2.6544	2.2254	1.0876	3.5970	2.9750	3.1219	1.8386	2.5006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	111.000	C1	N3	H7	111.000
C1	C4	C5	59.887	C1	C4	H8	118.301
C1	C4	H10	116.393	C1	C5	C4	59.887
C1	C5	H9	118.301	C1	C5	H11	116.393
H2	C1	N3	118.083	H2	C1	C4	115.944
H2	C1	C5	115.944	N3	C1	C4	116.900
N3	C1	C5	116.900	C4	C1	C5	60.227
C4	C5	H9	118.497	C4	C5	H11	117.167
C5	C4	H8	118.497	C5	C4	H10	117.167
H6	N3	H7	107.252	H8	C4	H10	115.373
H9	C5	H11	115.373

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: mPW1PW91/aug-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	0.895
2	H	-0.405
3	N	-0.298
4	C	0.788
5	C	0.788
6	H	-0.020
7	H	-0.020
8	H	-0.447
9	H	-0.447
10	H	-0.416
11	H	-0.416

	x	y	z	Total
	-0.794	0.960	0.000	1.246
CHELPG
AIM
ESP

	x	y	z
x	6.521	0.461	0.000
y	0.461	7.240	0.000
z	0.000	0.000	6.702

<r²>	77.687
(<r²>)^1/2	8.814

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)