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	hartrees
Energy at 0K	-173.196258
Energy at 298.15K	-173.204617
HF Energy	-173.196258
Nuclear repulsion energy	124.943327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3372	3.49
2	A'	3178	3132	22.49
3	A'	3085	3041	9.24
4	A'	3002	2959	62.44
5	A'	1635	1612	15.96
6	A'	1470	1449	14.27
7	A'	1379	1359	24.91
8	A'	1216	1198	1.86
9	A'	1151	1134	4.01
10	A'	1020	1005	18.70
11	A'	993	979	4.01
12	A'	822	810	39.78
13	A'	795	784	109.30
14	A'	761	750	4.24
15	A'	409	403	6.27
16	A"	3504	3454	0.02
17	A"	3165	3119	0.12
18	A"	3081	3037	29.23
19	A"	1431	1411	2.00
20	A"	1248	1230	1.15
21	A"	1176	1159	0.23
22	A"	1104	1088	0.79
23	A"	1041	1026	2.21
24	A"	884	871	8.55
25	A"	831	819	3.70
26	A"	395	389	5.48
27	A"	265	261	34.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.322	0.419	0.000
H2	-1.268	0.970	0.000
N3	0.912	1.174	0.000
C4	-0.322	-0.883	0.755
C5	-0.322	-0.883	-0.755
H6	0.963	1.774	0.820
H7	0.963	1.774	-0.820
H8	-1.230	-1.177	1.274
H9	-1.230	-1.177	-1.274
H10	0.607	-1.154	1.249
H11	0.607	-1.154	-1.249

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0948	1.4466	1.5051	1.5051	2.0396	2.0396	2.2351	2.2351	2.2125	2.2125
H2	1.0948		2.1896	2.2131	2.2131	2.5095	2.5095	2.4968	2.4968	3.0957	3.0957
N3	1.4466	2.1896		2.5149	2.5149	1.0175	1.0175	3.4262	3.4262	2.6594	2.6594
C4	1.5051	2.2131	2.5149		1.5099	2.9521	3.3455	1.0864	2.2425	1.0859	2.2248
C5	1.5051	2.2131	2.5149	1.5099		3.3455	2.9521	2.2425	1.0864	2.2248	1.0859
H6	2.0396	2.5095	1.0175	2.9521	3.3455		1.6406	3.7044	4.2314	2.9804	3.6027
H7	2.0396	2.5095	1.0175	3.3455	2.9521	1.6406		4.2314	3.7044	3.6027	2.9804
H8	2.2351	2.4968	3.4262	1.0864	2.2425	3.7044	4.2314		2.5488	1.8366	3.1206
H9	2.2351	2.4968	3.4262	2.2425	1.0864	4.2314	3.7044	2.5488		3.1206	1.8366
H10	2.2125	3.0957	2.6594	1.0859	2.2248	2.9804	3.6027	1.8366	3.1206		2.4972
H11	2.2125	3.0957	2.6594	2.2248	1.0859	3.6027	2.9804	3.1206	1.8366	2.4972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.523	C1	N3	H7	110.523
C1	C4	C5	59.893	C1	C4	H8	118.292
C1	C4	H10	116.347	C1	C5	C4	59.893
C1	C5	H9	118.292	C1	C5	H11	116.347
H2	C1	N3	118.328	H2	C1	C4	115.797
H2	C1	C5	115.797	N3	C1	C4	116.847
N3	C1	C5	116.847	C4	C1	C5	60.214
C4	C5	H9	118.563	C4	C5	H11	117.037
C5	C4	H8	118.563	C5	C4	H10	117.037
H6	N3	H7	107.459	H8	C4	H10	115.443
H9	C5	H11	115.443

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B97D3/TZVP

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	-0.142
2	H	0.128
3	N	-0.383
4	C	-0.251
5	C	-0.251
6	H	0.195
7	H	0.195
8	H	0.128
9	H	0.128
10	H	0.126
11	H	0.126

	x	y	z	Total
	-0.754	1.064	0.000	1.305
CHELPG
AIM
ESP

	x	y	z
x	6.261	0.549	0.000
y	0.549	6.840	0.000
z	0.000	0.000	6.455

<r²>	77.929
(<r²>)^1/2	8.828

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)