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	hartrees
Energy at 0K	-173.162620
Energy at 298.15K	-173.171056
Nuclear repulsion energy	125.387381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3353	2.10
2	A	3261	3135	13.24
3	A	3158	3036	4.81
4	A	3078	2958	54.86
5	A	1639	1576	10.26
6	A	1499	1441	24.18
7	A	1395	1341	12.75
8	A	1246	1198	0.01
9	A	1179	1133	8.22
10	A	1059	1018	7.30
11	A	1015	976	11.19
12	A	870	836	104.81
13	A	835	803	24.26
14	A	768	738	3.03
15	A	403	387	4.68
16	A	3564	3426	0.23
17	A	3249	3123	0.33
18	A	3152	3030	17.30
19	A	1413	1358	2.81
20	A	1272	1223	0.76
21	A	1179	1133	0.10
22	A	1110	1067	0.35
23	A	1050	1009	0.57
24	A	923	887	11.03
25	A	829	797	1.18
26	A	396	380	8.42
27	A	285	274	31.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	0.422	0.000
H2	-1.271	0.973	0.000
N3	0.912	1.158	0.000
C4	-0.321	-0.877	0.751
C5	-0.321	-0.877	-0.751
H6	0.945	1.774	0.813
H7	0.945	1.774	-0.813
H8	-1.229	-1.176	1.274
H9	-1.229	-1.176	-1.274
H10	0.614	-1.140	1.245
H11	0.614	-1.140	-1.245

	C1	H2	N3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.0984	1.4359	1.5003	1.5003	2.0221	2.0221	2.2363	2.2363	2.2056	2.2056
H2	1.0984		2.1909	2.2109	2.2109	2.4922	2.4922	2.4982	2.4982	3.0932	3.0932
N3	1.4359	2.1909		2.4950	2.4950	1.0200	1.0200	3.4139	3.4139	2.6308	2.6308
C4	1.5003	2.2109	2.4950		1.5028	2.9377	3.3275	1.0898	2.2399	1.0896	2.2204
C5	1.5003	2.2109	2.4950	1.5028		3.3275	2.9377	2.2399	1.0898	2.2204	1.0896
H6	2.0221	2.4922	1.0200	2.9377	3.3275		1.6251	3.6930	4.2165	2.9642	3.5825
H7	2.0221	2.4922	1.0200	3.3275	2.9377	1.6251		4.2165	3.6930	3.5825	2.9642
H8	2.2363	2.4982	3.4139	1.0898	2.2399	3.6930	4.2165		2.5482	1.8437	3.1219
H9	2.2363	2.4982	3.4139	2.2399	1.0898	4.2165	3.6930	2.5482		3.1219	1.8437
H10	2.2056	3.0932	2.6308	1.0896	2.2204	2.9642	3.5825	1.8437	3.1219		2.4907
H11	2.2056	3.0932	2.6308	2.2204	1.0896	3.5825	2.9642	3.1219	1.8437	2.4907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.689	C1	N3	H7	109.689
C1	C4	C5	59.947	C1	C4	H8	118.536
C1	C4	H10	115.861	C1	C5	C4	59.947
C1	C5	H9	118.536	C1	C5	H11	115.861
H2	C1	N3	119.060	H2	C1	C4	115.724
H2	C1	C5	115.724	N3	C1	C4	116.345
N3	C1	C5	116.345	C4	C1	C5	60.106
C4	C5	H9	118.661	C4	C5	H11	116.960
C5	C4	H8	118.661	C5	C4	H10	116.960
H6	N3	H7	105.620	H8	C4	H10	115.551
H9	C5	H11	115.551

All results from a given calculation for C₃H₇N (Cyclopropylamine)

using model chemistry: B1B95/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	-0.096
2	H	-0.003
3	N	-0.162
4	C	-0.017
5	C	-0.017
6	H	0.084
7	H	0.084
8	H	0.030
9	H	0.030
10	H	0.033
11	H	0.033

	x	y	z	Total
	-0.665	1.123	0.000	1.306
CHELPG
AIM
ESP

	x	y	z
x	5.523	0.528	0.000
y	0.528	6.049	0.000
z	0.000	0.000	5.720

<r²>	77.016
(<r²>)^1/2	8.776

All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇N (Cyclopropylamine)