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	hartrees
Energy at 0K	-173.077042
Energy at 298.15K	-173.085358
Nuclear repulsion energy	124.795166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3397	3373	2.90
2	A	3161	3139	15.65
3	A	3071	3050	6.14
4	A	2985	2964	55.90
5	A	1606	1595	11.68
6	A	1448	1438	17.63
7	A	1361	1351	19.62
8	A	1211	1203	0.83
9	A	1140	1132	4.57
10	A	1012	1005	12.23
11	A	990	983	10.33
12	A	818	813	58.84
13	A	796	790	78.76
14	A	750	745	4.04
15	A	398	395	5.39
16	A	3473	3449	0.16
17	A	3148	3126	0.19
18	A	3067	3046	22.11
19	A	1403	1393	2.84
20	A	1234	1225	0.95
21	A	1158	1150	0.18
22	A	1089	1081	0.74
23	A	1026	1018	1.80
24	A	878	872	7.97
25	A	815	809	2.70
26	A	388	385	5.22
27	A	261	259	29.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.322	0.421	0.000
H2	-1.273	0.969	0.000
N3	0.912	1.173	0.000
C4	-0.322	-0.884	0.755
C5	-0.322	-0.884	-0.755
H6	0.958	1.781	0.820
H7	0.958	1.781	-0.820
H8	-1.230	-1.180	1.277
H9	-1.230	-1.180	-1.277
H10	0.610	-1.153	1.251
H11	0.610	-1.153	-1.251

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0980	1.4451	1.5076	1.5076	2.0395	2.0395	2.2412	2.2412	2.2159	2.2159
H2	1.0980		2.1953	2.2152	2.2152	2.5123	2.5123	2.5004	2.5004	3.1004	3.1004
N3	1.4451	2.1953		2.5146	2.5146	1.0219	1.0219	3.4297	3.4297	2.6582	2.6582
C4	1.5076	2.2152	2.5146		1.5110	2.9567	3.3497	1.0893	2.2465	1.0891	2.2286
C5	1.5076	2.2152	2.5146	1.5110		3.3497	2.9567	2.2465	1.0893	2.2286	1.0891
H6	2.0395	2.5123	1.0219	2.9567	3.3497		1.6401	3.7108	4.2379	2.9857	3.6080
H7	2.0395	2.5123	1.0219	3.3497	2.9567	1.6401		4.2379	3.7108	3.6080	2.9857
H8	2.2412	2.5004	3.4297	1.0893	2.2465	3.7108	4.2379		2.5547	1.8410	3.1274
H9	2.2412	2.5004	3.4297	2.2465	1.0893	4.2379	3.7108	2.5547		3.1274	1.8410
H10	2.2159	3.1004	2.6582	1.0891	2.2286	2.9857	3.6080	1.8410	3.1274		2.5019
H11	2.2159	3.1004	2.6582	2.2286	1.0891	3.6080	2.9857	3.1274	1.8410	2.5019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.348	C1	N3	H7	110.348
C1	C4	C5	59.926	C1	C4	H8	118.423
C1	C4	H10	116.223	C1	C5	C4	59.926
C1	C5	H9	118.423	C1	C5	H11	116.223
H2	C1	N3	118.734	H2	C1	C4	115.563
H2	C1	C5	115.563	N3	C1	C4	116.764
N3	C1	C5	116.764	C4	C1	C5	60.148
C4	C5	H9	118.625	C4	C5	H11	117.060
C5	C4	H8	118.625	C5	C4	H10	117.060
H6	N3	H7	106.738	H8	C4	H10	115.374
H9	C5	H11	115.374

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: PBEPBE/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	-0.025
2	H	0.068
3	N	-0.280
4	C	-0.193
5	C	-0.193
6	H	0.125
7	H	0.125
8	H	0.095
9	H	0.095
10	H	0.092
11	H	0.092

	x	y	z	Total
	-0.679	1.038	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	6.280	0.560	0.000
y	0.560	6.994	0.000
z	0.000	0.000	6.486

<r²>	78.080
(<r²>)^1/2	8.836

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)