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	hartrees
Energy at 0K	-227.319079
Energy at 298.15K	-227.326166
Nuclear repulsion energy	154.759582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3362	0.05
2	A'	3077	2958	26.72
3	A'	3062	2943	2.80
4	A'	2382	2290	13.68
5	A'	1648	1584	19.71
6	A'	1467	1410	3.28
7	A'	1434	1378	3.65
8	A'	1380	1326	19.38
9	A'	1278	1229	3.52
10	A'	1143	1099	13.71
11	A'	1031	991	42.12
12	A'	973	936	9.65
13	A'	847	814	175.80
14	A'	526	506	2.45
15	A'	374	360	6.56
16	A'	162	156	6.05
17	A"	3581	3442	0.53
18	A"	3133	3011	19.04
19	A"	3107	2986	0.01
20	A"	1381	1327	0.33
21	A"	1291	1241	0.55
22	A"	1145	1100	0.00
23	A"	963	925	0.54
24	A"	758	729	2.54
25	A"	394	379	0.00
26	A"	319	307	41.69
27	A"	106	102	1.70

Atom	x (Å)	y (Å)	z (Å)
H1	2.526	-0.023	0.813
H2	2.526	-0.023	-0.813
N3	2.221	-0.557	0.000
H4	0.483	-1.284	0.879
H5	0.483	-1.284	-0.879
C6	0.783	-0.696	0.000
H7	0.271	1.230	0.884
H8	0.271	1.230	-0.884
C9	0.000	0.632	0.000
N10	-2.590	0.255	0.000
C11	-1.445	0.442	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6265	1.0193	2.4015	2.9373	2.0376	2.5809	3.0883	2.7330	5.1871	4.0796
H2	1.6265		1.0193	2.9373	2.4015	2.0376	3.0883	2.5809	2.7330	5.1871	4.0796
N3	1.0193	1.0193		2.0792	2.0792	1.4449	2.7891	2.7891	2.5192	4.8787	3.7996
H4	2.4015	2.9373	2.0792		1.7586	1.0996	2.5233	3.0786	2.1632	3.5473	2.7333
H5	2.9373	2.4015	2.0792	1.7586		1.0996	3.0786	2.5233	2.1632	3.5473	2.7333
C6	2.0376	2.0376	1.4449	1.0996	1.0996		2.1803	2.1803	1.5416	3.5040	2.5016
H7	2.5809	3.0883	2.7891	2.5233	3.0786	2.1803		1.7687	1.1012	3.1488	2.0846
H8	3.0883	2.5809	2.7891	3.0786	2.5233	2.1803	1.7687		1.1012	3.1488	2.0846
C9	2.7330	2.7330	2.5192	2.1632	2.1632	1.5416	1.1012	1.1012		2.6172	1.4575
N10	5.1871	5.1871	4.8787	3.5473	3.5473	3.5040	3.1488	3.1488	2.6172		1.1601
C11	4.0796	4.0796	3.7996	2.7333	2.7333	2.5016	2.0846	2.0846	1.4575	1.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	105.846	H1	N3	C6	110.360
H2	N3	C6	110.360	N3	C6	H4	108.837
N3	C6	H5	108.837	N3	C6	C9	114.986
H4	C6	H5	106.187	H4	C6	C9	108.818
H5	C6	C9	108.818	C6	C9	H7	110.060
C6	C9	H8	110.060	C6	C9	C11	113.020
H7	C9	H8	106.852	H7	C9	C11	108.318
H8	C9	C11	108.318	C9	C11	N10	178.183

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

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	H	0.085
2	H	0.085
3	N	-0.188
4	H	0.054
5	H	0.054
6	C	0.022
7	H	0.070
8	H	0.070
9	C	-0.029
10	N	-0.124
11	C	-0.099

	x	y	z	Total
	3.635	1.423	0.000	3.904
CHELPG
AIM
ESP

	x	y	z
x	8.612	0.094	0.000
y	0.094	5.229	0.000
z	0.000	0.000	5.108

<r²>	151.734
(<r²>)^1/2	12.318

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)