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	hartrees
Energy at 0K	-173.240285
Energy at 298.15K	-173.248713
Nuclear repulsion energy	124.892657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3460	3315	3.85
2	A	3242	3106	22.75
3	A	3154	3022	7.63
4	A	3067	2938	62.73
5	A	1695	1624	12.82
6	A	1530	1465	13.00
7	A	1431	1371	23.26
8	A	1252	1200	0.56
9	A	1188	1138	8.52
10	A	1066	1021	13.68
11	A	1023	980	7.26
12	A	868	832	123.19
13	A	824	789	27.85
14	A	776	744	2.58
15	A	411	393	6.52
16	A	3542	3393	0.21
17	A	3230	3094	0.22
18	A	3149	3017	22.74
19	A	1481	1419	1.10
20	A	1288	1234	1.19
21	A	1210	1160	0.05
22	A	1141	1093	0.27
23	A	1080	1034	1.43
24	A	906	868	8.73
25	A	848	813	2.57
26	A	400	383	10.05
27	A	282	270	37.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	0.421	0.000
H2	-1.268	0.970	0.000
N3	0.912	1.174	0.000
C4	-0.321	-0.884	0.755
C5	-0.321	-0.884	-0.755
H6	0.952	1.781	0.818
H7	0.952	1.781	-0.818
H8	-1.227	-1.179	1.277
H9	-1.227	-1.179	-1.277
H10	0.605	-1.156	1.252
H11	0.605	-1.156	-1.252

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0947	1.4448	1.5073	1.5073	2.0346	2.0346	2.2388	2.2388	2.2163	2.2163
H2	1.0947		2.1894	2.2143	2.2143	2.5012	2.5012	2.5004	2.5004	3.0979	3.0979
N3	1.4448	2.1894		2.5149	2.5149	1.0191	1.0191	3.4270	3.4270	2.6630	2.6630
C4	1.5073	2.2143	2.5149		1.5105	2.9538	3.3459	1.0866	2.2449	1.0858	2.2273
C5	1.5073	2.2143	2.5149	1.5105		3.3459	2.9538	2.2449	1.0866	2.2273	1.0858
H6	2.0346	2.5012	1.0191	2.9538	3.3459		1.6355	3.7044	4.2309	2.9893	3.6098
H7	2.0346	2.5012	1.0191	3.3459	2.9538	1.6355		4.2309	3.7044	3.6098	2.9893
H8	2.2388	2.5004	3.4270	1.0866	2.2449	3.7044	4.2309		2.5545	1.8327	3.1232
H9	2.2388	2.5004	3.4270	2.2449	1.0866	4.2309	3.7044	2.5545		3.1232	1.8327
H10	2.2163	3.0979	2.6630	1.0858	2.2273	2.9893	3.6098	1.8327	3.1232		2.5036
H11	2.2163	3.0979	2.6630	2.2273	1.0858	3.6098	2.9893	3.1232	1.8327	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.136	C1	N3	H7	110.136
C1	C4	C5	59.929	C1	C4	H8	118.435
C1	C4	H10	116.514	C1	C5	C4	59.929
C1	C5	H9	118.435	C1	C5	H11	116.514
H2	C1	N3	118.465	H2	C1	C4	115.729
H2	C1	C5	115.729	N3	C1	C4	116.823
N3	C1	C5	116.823	C4	C1	C5	60.142
C4	C5	H9	118.711	C4	C5	H11	117.213
C5	C4	H8	118.711	C5	C4	H10	117.213
H6	N3	H7	106.727	H8	C4	H10	115.046
H9	C5	H11	115.046

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B3LYPultrafine/6-31G*

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	0.004
2	H	0.122
3	N	-0.719
4	C	-0.305
5	C	-0.305
6	H	0.298
7	H	0.298
8	H	0.144
9	H	0.144
10	H	0.159
11	H	0.159

	x	y	z	Total
	-0.801	1.111	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	5.260	0.569	0.000
y	0.569	5.661	0.000
z	0.000	0.000	5.451

<r²>	77.629
(<r²>)^1/2	8.811

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)