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	hartrees
Energy at 0K	-250.573254
Energy at 298.15K	-250.582555
Nuclear repulsion energy	227.299432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3029	34.09
2	A₁	3061	2942	13.70
3	A₁	2371	2279	10.02
4	A₁	1484	1426	11.53
5	A₁	1398	1344	1.91
6	A₁	1265	1216	16.36
7	A₁	892	857	0.74
8	A₁	702	675	1.26
9	A₁	360	346	0.48
10	A₂	3156	3034	0.00
11	A₂	1438	1382	0.00
12	A₂	948	911	0.00
13	A₂	213	205	0.00
14	E	3158	3036	21.49
14	E	3158	3036	21.47
15	E	3148	3026	2.97
15	E	3148	3026	2.98
16	E	3057	2939	16.14
16	E	3057	2939	16.20
17	E	1465	1408	7.06
17	E	1465	1408	7.06
18	E	1450	1393	0.65
18	E	1450	1393	0.65
19	E	1369	1316	5.71
19	E	1369	1316	5.70
20	E	1233	1185	5.59
20	E	1233	1185	5.57
21	E	1035	995	0.01
21	E	1035	995	0.01
22	E	942	905	1.63
22	E	942	905	1.64
23	E	578	556	0.03
23	E	578	556	0.03
24	E	341	328	0.22
24	E	341	328	0.22
25	E	264	254	0.11
25	E	264	254	0.11
26	E	184	177	3.19
26	E	184	177	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.192
C3	0.000	1.454	-0.769
C4	1.259	-0.727	-0.769
C5	-1.259	-0.727	-0.769
N6	0.000	0.000	2.352
H7	0.000	1.469	-1.868
H8	1.272	-0.735	-1.868
H9	-1.272	-0.735	-1.868
H10	-0.890	1.991	-0.415
H11	0.890	1.991	-0.415
H12	2.169	-0.225	-0.415
H13	1.279	-1.766	-0.415
H14	-1.279	-1.766	-0.415
H15	-2.169	-0.225	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4723	1.5338	1.5338	1.5338	2.6327	2.1627	2.1627	2.1627	2.1847	2.1847	2.1847	2.1847	2.1847	2.1847
C2	1.4723		2.4407	2.4407	2.4407	1.1604	3.3938	3.3938	3.3938	2.7083	2.7083	2.7083	2.7083	2.7083	2.7083
C3	1.5338	2.4407		2.5186	2.5186	3.4428	1.0991	2.7600	2.7600	1.0978	1.0978	2.7656	3.4829	3.4829	2.7656
C4	1.5338	2.4407	2.5186		2.5186	3.4428	2.7600	1.0991	2.7600	3.4829	2.7656	1.0978	1.0978	2.7656	3.4829
C5	1.5338	2.4407	2.5186	2.5186		3.4428	2.7600	2.7600	1.0991	2.7656	3.4829	3.4829	2.7656	1.0978	1.0978
N6	2.6327	1.1604	3.4428	3.4428	3.4428		4.4681	4.4681	4.4681	3.5227	3.5227	3.5227	3.5227	3.5227	3.5227
H7	2.1627	3.3938	1.0991	2.7600	2.7600	4.4681		2.5449	2.5449	1.7818	1.7818	3.1122	3.7702	3.7702	3.1122
H8	2.1627	3.3938	2.7600	1.0991	2.7600	4.4681	2.5449		2.5449	3.7702	3.1122	1.7818	1.7818	3.1122	3.7702
H9	2.1627	3.3938	2.7600	2.7600	1.0991	4.4681	2.5449	2.5449		3.1122	3.7702	3.7702	3.1122	1.7818	1.7818
H10	2.1847	2.7083	1.0978	3.4829	2.7656	3.5227	1.7818	3.7702	3.1122		1.7797	3.7769	4.3380	3.7769	2.5583
H11	2.1847	2.7083	1.0978	2.7656	3.4829	3.5227	1.7818	3.1122	3.7702	1.7797		2.5583	3.7769	4.3380	3.7769
H12	2.1847	2.7083	2.7656	1.0978	3.4829	3.5227	3.1122	1.7818	3.7702	3.7769	2.5583		1.7797	3.7769	4.3380
H13	2.1847	2.7083	3.4829	1.0978	2.7656	3.5227	3.7702	1.7818	3.1122	4.3380	3.7769	1.7797		2.5583	3.7769
H14	2.1847	2.7083	3.4829	2.7656	1.0978	3.5227	3.7702	3.1122	1.7818	3.7769	4.3380	3.7769	2.5583		1.7797
H15	2.1847	2.7083	2.7656	3.4829	1.0978	3.5227	3.1122	3.7702	1.7818	2.5583	3.7769	4.3380	3.7769	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.340
C1	C3	H10	111.157	C1	C3	H11	111.157
C1	C4	H8	109.340	C1	C4	H12	111.157
C1	C4	H13	111.157	C1	C5	H9	109.340
C1	C5	H14	111.157	C1	C5	H15	111.157
C2	C1	C3	108.549	C2	C1	C4	108.549
C2	C1	C5	108.549	C3	C1	C4	110.378
C3	C1	C5	110.378	C4	C1	C5	110.377
H7	C3	H10	108.401	H7	C3	H11	108.401
H8	C4	H12	108.401	H8	C4	H13	108.401
H9	C5	H14	108.401	H9	C5	H15	108.401
H10	C3	H11	108.301	H12	C4	H13	108.301
H14	C5	H15	108.301

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

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	-0.418
2	C	0.030
3	C	0.053
4	C	0.053
5	C	0.053
6	N	-0.130
7	H	0.033
8	H	0.033
9	H	0.033
10	H	0.044
11	H	0.044
12	H	0.044
13	H	0.044
14	H	0.044
15	H	0.044

	x	y	z
x	7.899	0.000	0.000
y	0.000	7.900	-0.000
z	0.000	-0.000	9.770

<r²>	167.679
(<r²>)^1/2	12.949

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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