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	hartrees
Energy at 0K	-250.627800
Energy at 298.15K	-250.637061
HF Energy	-250.627800
Nuclear repulsion energy	226.812773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3019	46.28
2	A₁	2992	2946	17.95
3	A₁	2262	2227	12.29
4	A₁	1492	1470	10.84
5	A₁	1403	1382	0.53
6	A₁	1242	1223	12.93
7	A₁	862	849	1.10
8	A₁	677	666	0.78
9	A₁	371	366	0.48
10	A₂	3068	3021	0.00
11	A₂	1448	1426	0.00
12	A₂	954	939	0.00
13	A₂	200	197	0.00
14	E	3072	3025	32.89
14	E	3072	3025	32.87
15	E	3061	3014	3.56
15	E	3061	3014	3.56
16	E	2987	2941	20.55
16	E	2987	2941	20.56
17	E	1472	1450	7.71
17	E	1472	1450	7.71
18	E	1459	1437	0.26
18	E	1459	1437	0.26
19	E	1369	1348	5.02
19	E	1369	1348	5.03
20	E	1198	1180	5.41
20	E	1198	1180	5.40
21	E	1032	1016	0.20
21	E	1032	1016	0.20
22	E	916	902	0.48
22	E	916	902	0.48
23	E	572	564	0.00
23	E	572	563	0.00
24	E	352	346	0.24
24	E	352	346	0.24
25	E	262	258	0.12
25	E	262	258	0.12
26	E	177	174	3.72
26	E	177	174	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
C2	0.000	0.000	1.194
C3	0.000	1.463	-0.771
C4	1.267	-0.732	-0.771
C5	-1.267	-0.732	-0.771
N6	0.000	0.000	2.354
H7	0.000	1.474	-1.865
H8	1.276	-0.737	-1.865
H9	-1.276	-0.737	-1.865
H10	-0.887	1.995	-0.417
H11	0.887	1.995	-0.417
H12	2.171	-0.229	-0.417
H13	1.284	-1.766	-0.417
H14	-1.284	-1.766	-0.417
H15	-2.171	-0.229	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4712	1.5442	1.5442	1.5442	2.6309	2.1663	2.1663	2.1663	2.1877	2.1877	2.1877	2.1877	2.1877	2.1877
C2	1.4712		2.4497	2.4497	2.4497	1.1597	3.3955	3.3955	3.3955	2.7131	2.7131	2.7131	2.7131	2.7131	2.7131
C3	1.5442	2.4497		2.5344	2.5344	3.4500	1.0944	2.7689	2.7689	1.0931	1.0931	2.7756	3.4929	3.4929	2.7756
C4	1.5442	2.4497	2.5344		2.5344	3.4500	2.7689	1.0944	2.7689	3.4929	2.7756	1.0931	1.0931	2.7756	3.4929
C5	1.5442	2.4497	2.5344	2.5344		3.4500	2.7689	2.7689	1.0944	2.7756	3.4929	3.4929	2.7756	1.0931	1.0931
N6	2.6309	1.1597	3.4500	3.4500	3.4500		4.4687	4.4687	4.4687	3.5273	3.5273	3.5273	3.5273	3.5273	3.5273
H7	2.1663	3.3955	1.0944	2.7689	2.7689	4.4687		2.5524	2.5524	1.7767	1.7767	3.1164	3.7736	3.7736	3.1164
H8	2.1663	3.3955	2.7689	1.0944	2.7689	4.4687	2.5524		2.5524	3.7736	3.1164	1.7767	1.7767	3.1164	3.7736
H9	2.1663	3.3955	2.7689	2.7689	1.0944	4.4687	2.5524	2.5524		3.1164	3.7736	3.7736	3.1164	1.7767	1.7767
H10	2.1877	2.7131	1.0931	3.4929	2.7756	3.5273	1.7767	3.7736	3.1164		1.7741	3.7816	4.3424	3.7816	2.5683
H11	2.1877	2.7131	1.0931	2.7756	3.4929	3.5273	1.7767	3.1164	3.7736	1.7741		2.5683	3.7816	4.3424	3.7816
H12	2.1877	2.7131	2.7756	1.0931	3.4929	3.5273	3.1164	1.7767	3.7736	3.7816	2.5683		1.7741	3.7816	4.3424
H13	2.1877	2.7131	3.4929	1.0931	2.7756	3.5273	3.7736	1.7767	3.1164	4.3424	3.7816	1.7741		2.5683	3.7816
H14	2.1877	2.7131	3.4929	2.7756	1.0931	3.5273	3.7736	3.1164	1.7767	3.7816	4.3424	3.7816	2.5683		1.7741
H15	2.1877	2.7131	2.7756	3.4929	1.0931	3.5273	3.1164	3.7736	1.7767	2.5683	3.7816	4.3424	3.7816	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.180
C1	C3	H10	110.942	C1	C3	H11	110.942
C1	C4	H8	109.180	C1	C4	H12	110.942
C1	C4	H13	110.942	C1	C5	H9	109.180
C1	C5	H14	110.942	C1	C5	H15	110.942
C2	C1	C3	108.635	C2	C1	C4	108.635
C2	C1	C5	108.635	C3	C1	C4	110.294
C3	C1	C5	110.294	C4	C1	C5	110.294
H7	C3	H10	108.616	H7	C3	H11	108.616
H8	C4	H12	108.616	H8	C4	H13	108.616
H9	C5	H14	108.616	H9	C5	H15	108.616
H10	C3	H11	108.484	H12	C4	H13	108.484
H14	C5	H15	108.484

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B97D3/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	1.217
2	C	0.620
3	C	-0.679
4	C	-0.679
5	C	-0.679
6	N	-0.890
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111
14	H	0.111
15	H	0.111

	x	y	z
x	9.468	0.000	0.000
y	0.000	9.469	-0.000
z	0.000	-0.000	11.464

<r²>	169.013
(<r²>)^1/2	13.001

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)