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	hartrees
Energy at 0K	-173.257714
Energy at 298.15K	-173.266146
HF Energy	-173.257714
Nuclear repulsion energy	125.593898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3389	0.44
2	A'	3258	3116	15.63
3	A'	3165	3028	6.02
4	A'	3109	2975	40.71
5	A'	1659	1587	18.52
6	A'	1518	1452	18.64
7	A'	1426	1364	22.70
8	A'	1253	1199	2.59
9	A'	1189	1137	4.20
10	A'	1059	1013	14.44
11	A'	1017	973	2.68
12	A'	848	811	29.65
13	A'	804	769	114.61
14	A'	785	751	6.59
15	A'	413	395	5.72
16	A"	3624	3466	3.39
17	A"	3245	3104	0.15
18	A"	3159	3022	20.29
19	A"	1467	1403	3.02
20	A"	1271	1216	1.11
21	A"	1209	1157	0.30
22	A"	1136	1087	0.97
23	A"	1080	1033	1.78
24	A"	911	871	10.04
25	A"	849	812	4.71
26	A"	406	388	4.47
27	A"	252	241	29.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.310	0.407	0.000
H2	-1.263	0.934	0.000
N3	0.885	1.203	0.000
C4	-0.310	-0.890	0.749
C5	-0.310	-0.890	-0.749
H6	0.937	1.789	0.820
H7	0.937	1.789	-0.820
H8	-1.212	-1.178	1.272
H9	-1.212	-1.178	-1.272
H10	0.600	-1.171	1.261
H11	0.600	-1.171	-1.261

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0888	1.4352	1.4981	1.4981	2.0335	2.0335	2.2235	2.2235	2.2154	2.2154
H2	1.0888		2.1641	2.1902	2.1902	2.4982	2.4982	2.4660	2.4660	3.0806	3.0806
N3	1.4352	2.1641		2.5237	2.5237	1.0093	1.0093	3.4177	3.4177	2.7029	2.7029
C4	1.4981	2.1902	2.5237		1.4980	2.9555	3.3456	1.0815	2.2318	1.0809	2.2241
C5	1.4981	2.1902	2.5237	1.4980		3.3456	2.9555	2.2318	1.0815	2.2241	1.0809
H6	2.0335	2.4982	1.0093	2.9555	3.3456		1.6406	3.6905	4.2183	3.0110	3.6337
H7	2.0335	2.4982	1.0093	3.3456	2.9555	1.6406		4.2183	3.6905	3.6337	3.0110
H8	2.2235	2.4660	3.4177	1.0815	2.2318	3.6905	4.2183		2.5443	1.8115	3.1142
H9	2.2235	2.4660	3.4177	2.2318	1.0815	4.2183	3.6905	2.5443		3.1142	1.8115
H10	2.2154	3.0806	2.7029	1.0809	2.2241	3.0110	3.6337	1.8115	3.1142		2.5220
H11	2.2154	3.0806	2.7029	2.2241	1.0809	3.6337	3.0110	3.1142	1.8115	2.5220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	111.396	C1	N3	H7	111.396
C1	C4	C5	60.002	C1	C4	H8	118.174
C1	C4	H10	117.495	C1	C5	C4	60.002
C1	C5	H9	118.174	C1	C5	H11	117.495
H2	C1	N3	117.392	H2	C1	C4	114.776
H2	C1	C5	114.776	N3	C1	C4	118.693
N3	C1	C5	118.693	C4	C1	C5	59.996
C4	C5	H9	118.928	C4	C5	H11	118.272
C5	C4	H8	118.928	C5	C4	H10	118.272
H6	N3	H7	108.735	H8	C4	H10	113.802
H9	C5	H11	113.802

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: wB97X-D/aug-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	0.395
2	H	0.317
3	N	-0.494
4	C	-0.772
5	C	-0.772
6	H	0.068
7	H	0.068
8	H	0.313
9	H	0.313
10	H	0.282
11	H	0.282

	x	y	z	Total
	-0.800	0.956	0.000	1.247
CHELPG
AIM
ESP

	x	y	z
x	6.464	0.414	0.000
y	0.414	7.147	0.000
z	0.000	0.000	6.634

<r²>	77.302
(<r²>)^1/2	8.792

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)