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	hartrees
Energy at 0K	-173.208538
Energy at 298.15K	-173.216994
HF Energy	-173.208538
Nuclear repulsion energy	125.192361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3396	0.11
2	A'	3274	3118	16.51
3	A'	3177	3027	7.24
4	A'	3118	2971	48.63
5	A'	1668	1589	27.03
6	A'	1528	1455	19.86
7	A'	1429	1361	25.00
8	A'	1256	1197	1.95
9	A'	1195	1139	6.02
10	A'	1065	1015	18.76
11	A'	1021	972	3.33
12	A'	851	811	32.31
13	A'	801	763	138.38
14	A'	787	749	17.30
15	A'	416	396	6.74
16	A"	3660	3486	3.86
17	A"	3262	3107	0.22
18	A"	3171	3021	22.54
19	A"	1469	1400	2.60
20	A"	1268	1208	1.92
21	A"	1209	1151	0.27
22	A"	1135	1081	1.08
23	A"	1083	1032	2.48
24	A"	914	870	11.83
25	A"	855	814	5.17
26	A"	406	386	6.45
27	A"	271	258	38.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.312	0.410	0.000
H2	-1.268	0.940	0.000
N3	0.887	1.204	0.000
C4	-0.312	-0.891	0.752
C5	-0.312	-0.891	-0.752
H6	0.946	1.789	0.825
H7	0.946	1.789	-0.825
H8	-1.217	-1.180	1.277
H9	-1.217	-1.180	-1.277
H10	0.602	-1.172	1.266
H11	0.602	-1.172	-1.266

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0935	1.4381	1.5025	1.5025	2.0410	2.0410	2.2313	2.2313	2.2222	2.2222
H2	1.0935		2.1713	2.1985	2.1985	2.5109	2.5109	2.4758	2.4758	3.0917	3.0917
N3	1.4381	2.1713		2.5283	2.5283	1.0132	1.0132	3.4269	3.4269	2.7070	2.7070
C4	1.5025	2.1985	2.5283		1.5030	2.9618	3.3545	1.0860	2.2403	1.0853	2.2321
C5	1.5025	2.1985	2.5283	1.5030		3.3545	2.9618	2.2403	1.0860	2.2321	1.0853
H6	2.0410	2.5109	1.0132	2.9618	3.3545		1.6504	3.7013	4.2327	3.0132	3.6410
H7	2.0410	2.5109	1.0132	3.3545	2.9618	1.6504		4.2327	3.7013	3.6410	3.0132
H8	2.2313	2.4758	3.4269	1.0860	2.2403	3.7013	4.2327		2.5546	1.8190	3.1265
H9	2.2313	2.4758	3.4269	2.2403	1.0860	4.2327	3.7013	2.5546		3.1265	1.8190
H10	2.2222	3.0917	2.7070	1.0853	2.2321	3.0132	3.6410	1.8190	3.1265		2.5312
H11	2.2222	3.0917	2.7070	2.2321	1.0853	3.6410	3.0132	3.1265	1.8190	2.5312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	111.559	C1	N3	H7	111.559
C1	C4	C5	59.989	C1	C4	H8	118.196
C1	C4	H10	117.439	C1	C5	C4	59.989
C1	C5	H9	118.196	C1	C5	H11	117.439
H2	C1	N3	117.467	H2	C1	C4	114.831
H2	C1	C5	114.831	N3	C1	C4	118.570
N3	C1	C5	118.570	C4	C1	C5	60.022
C4	C5	H9	118.959	C4	C5	H11	118.274
C5	C4	H8	118.959	C5	C4	H10	118.274
H6	N3	H7	109.060	H8	C4	H10	113.807
H9	C5	H11	113.807

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: wB97X-D/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	-0.251
2	H	0.142
3	N	-0.620
4	C	-0.263
5	C	-0.263
6	H	0.298
7	H	0.298
8	H	0.157
9	H	0.157
10	H	0.173
11	H	0.173

	x	y	z	Total
	-0.872	1.056	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	6.028	0.363	0.000
y	0.363	6.556	0.000
z	0.000	0.000	6.176

<r²>	77.645
(<r²>)^1/2	8.812

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)