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	hartrees
Energy at 0K	-173.252782
Energy at 298.15K	-173.261196
HF Energy	-173.252782
Nuclear repulsion energy	125.520484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3390	0.77
2	A'	3234	3121	13.96
3	A'	3143	3033	5.78
4	A'	3074	2967	44.45
5	A'	1653	1595	15.60
6	A'	1499	1447	19.36
7	A'	1406	1357	23.08
8	A'	1248	1204	1.52
9	A'	1178	1136	4.55
10	A'	1049	1012	14.26
11	A'	1015	979	3.70
12	A'	838	809	26.50
13	A'	799	771	116.45
14	A'	771	744	4.18
15	A'	409	394	5.81
16	A"	3591	3465	2.84
17	A"	3221	3109	0.17
18	A"	3138	3028	19.79
19	A"	1449	1398	2.79
20	A"	1263	1218	1.16
21	A"	1194	1152	0.31
22	A"	1128	1088	1.03
23	A"	1068	1031	1.91
24	A"	906	875	9.10
25	A"	841	812	3.45
26	A"	398	384	4.49
27	A"	265	255	29.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.309	0.407	0.000
H2	-1.265	0.934	0.000
N3	0.884	1.204	0.000
C4	-0.309	-0.891	0.749
C5	-0.309	-0.891	-0.749
H6	0.935	1.792	0.821
H7	0.935	1.792	-0.821
H8	-1.212	-1.179	1.274
H9	-1.212	-1.179	-1.274
H10	0.601	-1.173	1.262
H11	0.601	-1.173	-1.262

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0912	1.4351	1.4985	1.4985	2.0351	2.0351	2.2255	2.2255	2.2177	2.2177
H2	1.0912		2.1659	2.1916	2.1916	2.5006	2.5006	2.4676	2.4676	3.0842	3.0842
N3	1.4351	2.1659		2.5248	2.5248	1.0108	1.0108	3.4198	3.4198	2.7063	2.7063
C4	1.4985	2.1916	2.5248		1.4977	2.9586	3.3484	1.0832	2.2337	1.0824	2.2256
C5	1.4985	2.1916	2.5248	1.4977		3.3484	2.9586	2.2337	1.0832	2.2256	1.0824
H6	2.0351	2.5006	1.0108	2.9586	3.3484		1.6415	3.6937	4.2221	3.0161	3.6389
H7	2.0351	2.5006	1.0108	3.3484	2.9586	1.6415		4.2221	3.6937	3.6389	3.0161
H8	2.2255	2.4676	3.4198	1.0832	2.2337	3.6937	4.2221		2.5478	1.8128	3.1176
H9	2.2255	2.4676	3.4198	2.2337	1.0832	4.2221	3.6937	2.5478		3.1176	1.8128
H10	2.2177	3.0842	2.7063	1.0824	2.2256	3.0161	3.6389	1.8128	3.1176		2.5249
H11	2.2177	3.0842	2.7063	2.2256	1.0824	3.6389	3.0161	3.1176	1.8128	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	111.441	C1	N3	H7	111.441
C1	C4	C5	60.017	C1	C4	H8	118.201
C1	C4	H10	117.558	C1	C5	C4	60.017
C1	C5	H9	118.201	C1	C5	H11	117.558
H2	C1	N3	117.393	H2	C1	C4	114.712
H2	C1	C5	114.712	N3	C1	C4	118.763
N3	C1	C5	118.763	C4	C1	C5	59.967
C4	C5	H9	118.995	C4	C5	H11	118.324
C5	C4	H8	118.995	C5	C4	H10	118.324
H6	N3	H7	108.576	H8	C4	H10	113.669
H9	C5	H11	113.669

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.439
2	H	0.239
3	N	-0.474
4	C	-0.667
5	C	-0.667
6	H	0.063
7	H	0.063
8	H	0.266
9	H	0.266
10	H	0.236
11	H	0.236

	x	y	z	Total
	-0.766	0.946	0.000	1.217
CHELPG
AIM
ESP

	x	y	z
x	6.533	0.458	0.000
y	0.458	7.253	0.000
z	0.000	0.000	6.686

<r²>	77.408
(<r²>)^1/2	8.798

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)