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	hartrees
Energy at 0K	-30.970404
Energy at 298.15K	-30.978624
Nuclear repulsion energy	69.455388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3423	2.26
2	A	3261	3158	59.50
3	A	3153	3054	15.92
4	A	3070	2973	85.35
5	A	1674	1621	21.74
6	A	1495	1448	17.67
7	A	1395	1351	28.92
8	A	1242	1203	1.87
9	A	1171	1134	5.80
10	A	1058	1024	28.72
11	A	994	963	0.25
12	A	806	781	4.65
13	A	762	738	7.87
14	A	593	575	278.01
15	A	404	391	8.25
16	A	3660	3544	0.27
17	A	3239	3137	0.02
18	A	3142	3042	36.72
19	A	1451	1405	4.85
20	A	1227	1188	6.61
21	A	1178	1140	0.04
22	A	1122	1087	1.53
23	A	1080	1046	5.85
24	A	867	840	3.30
25	A	833	806	13.94
26	A	386	374	5.88
27	A	255	246	38.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.548	0.000
H2	-0.387	1.578	0.000
N3	1.447	0.358	0.000
C4	-0.836	-0.496	0.774
C5	-0.836	-0.496	-0.774
H6	1.927	0.654	0.851
H7	1.927	0.654	-0.851
H8	-1.736	-0.158	1.295
H9	-1.736	-0.158	-1.295
H10	-0.273	-1.290	1.269
H11	-0.273	-1.290	-1.269

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.1004	1.4597	1.5450	1.5450	2.1093	2.1093	2.2780	2.2780	2.2504	2.2504
H2	1.1004		2.2031	2.2584	2.2584	2.6333	2.6333	2.5513	2.5513	3.1384	3.1384
N3	1.4597	2.2031		2.5576	2.5576	1.0208	1.0208	3.4753	3.4753	2.6996	2.6996
C4	1.5450	2.2584	2.5576		1.5486	2.9933	3.4053	1.0936	2.2818	1.0923	2.2638
C5	1.5450	2.2584	2.5576	1.5486		3.4053	2.9933	2.2818	1.0936	2.2638	1.0923
H6	2.1093	2.6333	1.0208	2.9933	3.4053		1.7025	3.7780	4.3224	2.9653	3.6215
H7	2.1093	2.6333	1.0208	3.4053	2.9933	1.7025		4.3224	3.7780	3.6215	2.9653
H8	2.2780	2.5513	3.4753	1.0936	2.2818	3.7780	4.3224		2.5900	1.8502	3.1622
H9	2.2780	2.5513	3.4753	2.2818	1.0936	4.3224	3.7780	2.5900		3.1622	1.8502
H10	2.2504	3.1384	2.6996	1.0923	2.2638	2.9653	3.6215	1.8502	3.1622		2.5390
H11	2.2504	3.1384	2.6996	2.2638	1.0923	3.6215	2.9653	3.1622	1.8502	2.5390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	115.355	C1	N3	H7	115.355
C1	C4	C5	59.924	C1	C4	H8	118.380
C1	C4	H10	116.085	C1	C5	C4	59.924
C1	C5	H9	118.380	C1	C5	H11	116.085
H2	C1	N3	118.073	H2	C1	C4	116.222
H2	C1	C5	116.222	N3	C1	C4	116.653
N3	C1	C5	116.653	C4	C1	C5	60.152
C4	C5	H9	118.436	C4	C5	H11	116.962
C5	C4	H8	118.436	C5	C4	H10	116.962
H6	N3	H7	113.007	H8	C4	H10	115.659
H9	C5	H11	115.659

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B3LYP/CEP-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	-0.126
2	H	0.211
3	N	-0.521
4	C	-0.382
5	C	-0.382
6	H	0.241
7	H	0.241
8	H	0.177
9	H	0.177
10	H	0.182
11	H	0.182

	x	y	z	Total
	0.146	1.238	0.000	1.246
CHELPG
AIM
ESP

	x	y	z
x	5.848	0.508	0.000
y	0.508	4.885	0.000
z	0.000	0.000	5.817

<r²>	68.527
(<r²>)^1/2	8.278

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)