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	hartrees
Energy at 0K	-173.178356
Energy at 298.15K	-173.186763
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3382	0.75
2	A	3275	3137	14.93
3	A	3174	3040	5.92
4	A	3111	2980	45.33
5	A	1644	1575	16.25
6	A	1507	1443	23.89
7	A	1404	1345	19.10
8	A	1253	1201	0.30
9	A	1180	1131	4.55
10	A	1051	1007	8.75
11	A	1013	971	7.99
12	A	844	809	25.83
13	A	807	773	112.37
14	A	767	734	4.92
15	A	405	388	5.45
16	A	3616	3463	2.47
17	A	3262	3125	0.19
18	A	3168	3035	20.44
19	A	1437	1377	2.80
20	A	1259	1206	1.10
21	A	1182	1132	0.28
22	A	1114	1067	1.20
23	A	1050	1005	0.95
24	A	921	882	10.64
25	A	833	798	2.04
26	A	396	379	5.56
27	A	264	253	28.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	0.418	0.000
H2	-1.263	0.972	0.000
N3	0.906	1.166	0.000
C4	-0.321	-0.878	0.752
C5	-0.321	-0.878	-0.752
H6	0.967	1.764	0.816
H7	0.967	1.764	-0.816
H8	-1.228	-1.172	1.271
H9	-1.228	-1.172	-1.271
H10	0.608	-1.147	1.247
H11	0.608	-1.147	-1.247

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0931	1.4361	1.4984	1.4984	2.0337	2.0337	2.2292	2.2292	2.2059	2.2059
H2	1.0931		2.1776	2.2080	2.2080	2.5036	2.5036	2.4928	2.4928	3.0894	3.0894
N3	1.4361	2.1776		2.4991	2.4991	1.0140	1.0140	3.4111	3.4111	2.6440	2.6440
C4	1.4984	2.2080	2.4991		1.5035	2.9399	3.3313	1.0862	2.2362	1.0860	2.2199
C5	1.4984	2.2080	2.4991	1.5035		3.3313	2.9399	2.2362	1.0862	2.2199	1.0860
H6	2.0337	2.5036	1.0140	2.9399	3.3313		1.6324	3.6947	4.2189	2.9647	3.5859
H7	2.0337	2.5036	1.0140	3.3313	2.9399	1.6324		4.2189	3.6947	3.5859	2.9647
H8	2.2292	2.4928	3.4111	1.0862	2.2362	3.6947	4.2189		2.5413	1.8366	3.1159
H9	2.2292	2.4928	3.4111	2.2362	1.0862	4.2189	3.6947	2.5413		3.1159	1.8366
H10	2.2059	3.0894	2.6440	1.0860	2.2199	2.9647	3.5859	1.8366	3.1159		2.4931
H11	2.2059	3.0894	2.6440	2.2199	1.0860	3.5859	2.9647	3.1159	1.8366	2.4931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	111.027	C1	N3	H7	111.027
C1	C4	C5	59.888	C1	C4	H8	118.313
C1	C4	H10	116.287	C1	C5	C4	59.888
C1	C5	H9	118.313	C1	C5	H11	116.287
H2	C1	N3	118.222	H2	C1	C4	115.977
H2	C1	C5	115.977	N3	C1	C4	116.754
N3	C1	C5	116.754	C4	C1	C5	60.223
C4	C5	H9	118.534	C4	C5	H11	117.105
C5	C4	H8	118.534	C5	C4	H10	117.105
H6	N3	H7	107.201	H8	C4	H10	115.444
H9	C5	H11	115.444

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B1B95/aug-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	0.913
2	H	-0.485
3	N	-0.202
4	C	0.960
5	C	0.960
6	H	-0.053
7	H	-0.053
8	H	-0.524
9	H	-0.524
10	H	-0.496
11	H	-0.496

	x	y	z	Total
	-0.788	0.963	0.000	1.244
CHELPG
AIM
ESP

	x	y	z
x	6.539	0.461	0.000
y	0.461	7.233	0.000
z	0.000	0.000	6.705

<r²>	77.403
(<r²>)^1/2	8.798

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)