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	hartrees
Energy at 0K	-173.254671
Energy at 298.15K	-173.263120
HF Energy	-173.254671
Nuclear repulsion energy	125.611667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3383	0.20
2	A'	3259	3115	16.22
3	A'	3166	3027	6.25
4	A'	3107	2970	45.49
5	A'	1661	1588	17.16
6	A'	1519	1452	17.82
7	A'	1428	1366	19.06
8	A'	1253	1198	2.03
9	A'	1190	1138	5.53
10	A'	1062	1015	14.16
11	A'	1020	975	4.50
12	A'	856	818	59.99
13	A'	819	783	90.39
14	A'	788	754	5.45
15	A'	413	395	5.52
16	A"	3619	3460	1.65
17	A"	3246	3103	0.14
18	A"	3160	3021	21.26
19	A"	1467	1402	3.14
20	A"	1277	1221	1.30
21	A"	1210	1157	0.20
22	A"	1137	1087	0.70
23	A"	1081	1034	1.56
24	A"	912	872	10.01
25	A"	850	813	4.69
26	A"	406	388	5.11
27	A"	258	247	31.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.310	0.408	0.000
H2	-1.264	0.934	0.000
N3	0.885	1.201	0.000
C4	-0.310	-0.889	0.749
C5	-0.310	-0.889	-0.749
H6	0.931	1.788	0.819
H7	0.931	1.788	-0.819
H8	-1.211	-1.178	1.272
H9	-1.211	-1.178	-1.272
H10	0.600	-1.169	1.261
H11	0.600	-1.169	-1.261

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0893	1.4343	1.4982	1.4982	2.0287	2.0287	2.2242	2.2242	2.2147	2.2147
H2	1.0893		2.1656	2.1900	2.1900	2.4935	2.4935	2.4662	2.4662	3.0801	3.0801
N3	1.4343	2.1656		2.5218	2.5218	1.0092	1.0092	3.4169	3.4169	2.6997	2.6997
C4	1.4982	2.1900	2.5218		1.4978	2.9521	3.3421	1.0816	2.2316	1.0809	2.2237
C5	1.4982	2.1900	2.5218	1.4978		3.3421	2.9521	2.2316	1.0816	2.2237	1.0809
H6	2.0287	2.4935	1.0092	2.9521	3.3421		1.6389	3.6870	4.2147	3.0084	3.6308
H7	2.0287	2.4935	1.0092	3.3421	2.9521	1.6389		4.2147	3.6870	3.6308	3.0084
H8	2.2242	2.4662	3.4169	1.0816	2.2316	3.6870	4.2147		2.5440	1.8117	3.1140
H9	2.2242	2.4662	3.4169	2.2316	1.0816	4.2147	3.6870	2.5440		3.1140	1.8117
H10	2.2147	3.0801	2.6997	1.0809	2.2237	3.0084	3.6308	1.8117	3.1140		2.5215
H11	2.2147	3.0801	2.6997	2.2237	1.0809	3.6308	3.0084	3.1140	1.8117	2.5215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	111.052	C1	N3	H7	111.052
C1	C4	C5	60.009	C1	C4	H8	118.227
C1	C4	H10	117.433	C1	C5	C4	60.009
C1	C5	H9	118.227	C1	C5	H11	117.433
H2	C1	N3	117.567	H2	C1	C4	114.720
H2	C1	C5	114.720	N3	C1	C4	118.609
N3	C1	C5	118.609	C4	C1	C5	59.982
C4	C5	H9	118.925	C4	C5	H11	118.263
C5	C4	H8	118.925	C5	C4	H10	118.263
H6	N3	H7	108.579	H8	C4	H10	113.812
H9	C5	H11	113.812

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: wB97X-D/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	-0.007
2	H	0.086
3	N	-0.312
4	C	-0.215
5	C	-0.215
6	H	0.129
7	H	0.129
8	H	0.101
9	H	0.101
10	H	0.102
11	H	0.102

	x	y	z	Total
	-0.739	1.023	0.000	1.262
CHELPG
AIM
ESP

	x	y	z
x	5.922	0.484	0.000
y	0.484	6.568	0.000
z	0.000	0.000	6.211

<r²>	77.114
(<r²>)^1/2	8.781

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)