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	hartrees
Energy at 0K	-173.025777
Energy at 298.15K	-173.034261
HF Energy	-172.844101
Nuclear repulsion energy	125.137101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3316	2.06
2	A'	3281	3114	19.00
3	A'	3189	3027	6.51
4	A'	3112	2954	55.33
5	A'	1713	1626	14.94
6	A'	1551	1472	12.76
7	A'	1450	1376	21.78
8	A'	1269	1205	0.51
9	A'	1203	1142	8.57
10	A'	1086	1031	14.84
11	A'	1039	986	7.78
12	A'	887	842	128.88
13	A'	837	795	24.04
14	A'	789	749	2.65
15	A'	415	394	6.73
16	A"	3581	3399	0.00
17	A"	3269	3103	0.27
18	A"	3184	3022	19.04
19	A"	1500	1424	1.14
20	A"	1302	1236	1.17
21	A"	1227	1164	0.06
22	A"	1159	1100	0.37
23	A"	1097	1041	1.43
24	A"	923	876	9.17
25	A"	861	818	2.75
26	A"	405	385	9.99
27	A"	287	273	38.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.311	0.410	0.000
H2	-1.270	0.937	0.000
N3	0.891	1.201	0.000
C4	-0.311	-0.891	0.751
C5	-0.311	-0.891	-0.751
H6	0.931	1.795	0.822
H7	0.931	1.795	-0.822
H8	-1.215	-1.182	1.278
H9	-1.215	-1.182	-1.278
H10	0.602	-1.170	1.266
H11	0.602	-1.170	-1.266

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0942	1.4392	1.5029	1.5029	2.0335	2.0335	2.2325	2.2325	2.2207	2.2207
H2	1.0942		2.1777	2.1969	2.1969	2.5015	2.5015	2.4748	2.4748	3.0892	3.0892
N3	1.4392	2.1777		2.5276	2.5276	1.0149	1.0149	3.4272	3.4272	2.7031	2.7031
C4	1.5029	2.1969	2.5276		1.5030	2.9601	3.3517	1.0852	2.2404	1.0841	2.2316
C5	1.5029	2.1969	2.5276	1.5030		3.3517	2.9601	2.2404	1.0852	2.2316	1.0841
H6	2.0335	2.5015	1.0149	2.9601	3.3517		1.6444	3.6973	4.2277	3.0154	3.6409
H7	2.0335	2.5015	1.0149	3.3517	2.9601	1.6444		4.2277	3.6973	3.6409	3.0154
H8	2.2325	2.4748	3.4272	1.0852	2.2404	3.6973	4.2277		2.5562	1.8162	3.1257
H9	2.2325	2.4748	3.4272	2.2404	1.0852	4.2277	3.6973	2.5562		3.1257	1.8162
H10	2.2207	3.0892	2.7031	1.0841	2.2316	3.0154	3.6409	1.8162	3.1257		2.5316
H11	2.2207	3.0892	2.7031	2.2316	1.0841	3.6409	3.0154	3.1257	1.8162	2.5316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.735	C1	N3	H7	110.735
C1	C4	C5	59.999	C1	C4	H8	118.323
C1	C4	H10	117.364	C1	C5	C4	59.999
C1	C5	H9	118.323	C1	C5	H11	117.364
H2	C1	N3	117.907	H2	C1	C4	114.623
H2	C1	C5	114.623	N3	C1	C4	118.418
N3	C1	C5	118.418	C4	C1	C5	60.002
C4	C5	H9	119.030	C4	C5	H11	118.324
C5	C4	H8	119.030	C5	C4	H10	118.324
H6	N3	H7	108.221	H8	C4	H10	113.696
H9	C5	H11	113.696

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B2PLYP/6-31G*

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	-0.008
2	H	0.136
3	N	-0.744
4	C	-0.325
5	C	-0.325
6	H	0.308
7	H	0.308
8	H	0.155
9	H	0.155
10	H	0.170
11	H	0.170

	x	y	z	Total
	-0.830	1.124	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	5.195	0.553	0.000
y	0.553	5.562	0.000
z	0.000	0.000	5.385

<r²>	77.413
(<r²>)^1/2	8.798

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)