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	hartrees
Energy at 0K	-43.480174
Energy at 298.15K	-43.489387
Nuclear repulsion energy	122.930969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3033	63.16
2	A₁	3078	2946	18.32
3	A₁	2352	2252	19.90
4	A₁	1512	1447	14.68
5	A₁	1422	1361	3.40
6	A₁	1271	1217	19.90
7	A₁	899	860	2.37
8	A₁	696	666	1.00
9	A₁	356	341	0.75
10	A₂	3171	3035	0.00
11	A₂	1470	1407	0.00
12	A₂	953	912	0.00
13	A₂	219	210	0.00
14	E	3175	3039	36.36
14	E	3175	3039	36.45
15	E	3165	3029	5.33
15	E	3165	3029	5.35
16	E	3077	2945	21.52
16	E	3077	2945	21.54
17	E	1495	1431	8.46
17	E	1495	1431	8.47
18	E	1480	1416	1.08
18	E	1480	1416	1.08
19	E	1395	1335	8.91
19	E	1395	1335	8.93
20	E	1241	1187	5.26
20	E	1241	1187	5.26
21	E	1041	997	0.01
21	E	1041	997	0.01
22	E	947	907	2.29
22	E	947	907	2.29
23	E	565	541	0.09
23	E	565	541	0.09
24	E	334	319	0.07
24	E	334	319	0.07
25	E	267	255	0.08
25	E	267	255	0.08
26	E	178	170	3.03
26	E	178	170	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.287
C2	0.000	0.000	1.200
C3	0.000	1.467	-0.776
C4	1.270	-0.734	-0.776
C5	-1.270	-0.734	-0.776
N6	0.000	0.000	2.380
H7	0.000	1.482	-1.878
H8	1.284	-0.741	-1.878
H9	-1.284	-0.741	-1.878
H10	-0.892	2.005	-0.422
H11	0.892	2.005	-0.422
H12	2.182	-0.230	-0.422
H13	1.290	-1.775	-0.422
H14	-1.290	-1.775	-0.422
H15	-2.182	-0.230	-0.422

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4872	1.5466	1.5466	1.5466	2.6666	2.1746	2.1746	2.1746	2.1983	2.1983	2.1983	2.1983	2.1983	2.1983
C2	1.4872		2.4617	2.4617	2.4617	1.1794	3.4166	3.4166	3.4166	2.7285	2.7285	2.7285	2.7285	2.7285	2.7285
C3	1.5466	2.4617		2.5410	2.5410	3.4805	1.1017	2.7816	2.7816	1.1003	1.1003	2.7869	3.5071	3.5071	2.7869
C4	1.5466	2.4617	2.5410		2.5410	3.4805	2.7816	1.1017	2.7816	3.5071	2.7869	1.1003	1.1003	2.7869	3.5071
C5	1.5466	2.4617	2.5410	2.5410		3.4805	2.7816	2.7816	1.1017	2.7869	3.5071	3.5071	2.7869	1.1003	1.1003
N6	2.6666	1.1794	3.4805	3.4805	3.4805		4.5084	4.5084	4.5084	3.5583	3.5583	3.5583	3.5583	3.5583	3.5583
H7	2.1746	3.4166	1.1017	2.7816	2.7816	4.5084		2.5673	2.5673	1.7861	1.7861	3.1327	3.7939	3.7939	3.1327
H8	2.1746	3.4166	2.7816	1.1017	2.7816	4.5084	2.5673		2.5673	3.7939	3.1327	1.7861	1.7861	3.1327	3.7939
H9	2.1746	3.4166	2.7816	2.7816	1.1017	4.5084	2.5673	2.5673		3.1327	3.7939	3.7939	3.1327	1.7861	1.7861
H10	2.1983	2.7285	1.1003	3.5071	2.7869	3.5583	1.7861	3.7939	3.1327		1.7840	3.8004	4.3642	3.8004	2.5802
H11	2.1983	2.7285	1.1003	2.7869	3.5071	3.5583	1.7861	3.1327	3.7939	1.7840		2.5802	3.8004	4.3642	3.8004
H12	2.1983	2.7285	2.7869	1.1003	3.5071	3.5583	3.1327	1.7861	3.7939	3.8004	2.5802		1.7840	3.8004	4.3642
H13	2.1983	2.7285	3.5071	1.1003	2.7869	3.5583	3.7939	1.7861	3.1327	4.3642	3.8004	1.7840		2.5802	3.8004
H14	2.1983	2.7285	3.5071	2.7869	1.1003	3.5583	3.7939	3.1327	1.7861	3.8004	4.3642	3.8004	2.5802		1.7840
H15	2.1983	2.7285	2.7869	3.5071	1.1003	3.5583	3.1327	3.7939	1.7861	2.5802	3.8004	4.3642	3.8004	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.246
C1	C3	H10	111.183	C1	C3	H11	111.183
C1	C4	H8	109.246	C1	C4	H12	111.183
C1	C4	H13	111.183	C1	C5	H9	109.246
C1	C5	H14	111.183	C1	C5	H15	111.183
C2	C1	C3	108.456	C2	C1	C4	108.456
C2	C1	C5	108.456	C3	C1	C4	110.467
C3	C1	C5	110.467	C4	C1	C5	110.467
H7	C3	H10	108.410	H7	C3	H11	108.410
H8	C4	H12	108.410	H8	C4	H13	108.410
H9	C5	H14	108.410	H9	C5	H15	108.410
H10	C3	H11	108.326	H12	C4	H13	108.326
H14	C5	H15	108.326

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

using model chemistry: B1B95/CEP-31G*

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	0.303
2	C	-0.716
3	C	-0.514
4	C	-0.514
5	C	-0.514
6	N	0.384
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.179
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.179

	x	y	z
x	7.501	0.000	0.000
y	0.000	7.505	-0.001
z	0.000	-0.001	9.582

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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