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	hartrees
Energy at 0K	-250.687683
Energy at 298.15K	-250.697058
Nuclear repulsion energy	227.792516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3003	36.82
2	A₁	3047	2930	13.10
3	A₁	2350	2260	12.39
4	A₁	1514	1455	12.76
5	A₁	1426	1371	1.93
6	A₁	1271	1223	14.92
7	A₁	887	853	1.12
8	A₁	695	668	0.93
9	A₁	371	357	0.59
10	A₂	3126	3006	0.00
11	A₂	1469	1413	0.00
12	A₂	966	929	0.00
13	A₂	210	202	0.00
14	E	3129	3009	24.66
14	E	3129	3009	24.66
15	E	3119	2999	2.83
15	E	3119	2999	2.83
16	E	3042	2926	15.62
16	E	3042	2926	15.61
17	E	1494	1437	8.42
17	E	1494	1437	8.42
18	E	1480	1423	0.49
18	E	1480	1423	0.49
19	E	1393	1339	8.06
19	E	1393	1339	8.06
20	E	1232	1184	5.30
20	E	1232	1184	5.30
21	E	1049	1009	0.07
21	E	1049	1009	0.07
22	E	942	906	1.18
22	E	942	906	1.18
23	E	587	565	0.01
23	E	587	565	0.01
24	E	352	338	0.23
24	E	352	338	0.23
25	E	265	255	0.12
25	E	265	255	0.12
26	E	185	178	3.74
26	E	185	178	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.278
C2	0.000	0.000	1.190
C3	0.000	1.456	-0.767
C4	1.261	-0.728	-0.767
C5	-1.261	-0.728	-0.767
N6	0.000	0.000	2.342
H7	0.000	1.471	-1.858
H8	1.274	-0.735	-1.858
H9	-1.274	-0.735	-1.858
H10	-0.884	1.989	-0.415
H11	0.884	1.989	-0.415
H12	2.164	-0.229	-0.415
H13	1.281	-1.760	-0.415
H14	-1.281	-1.760	-0.415
H15	-2.164	-0.229	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4680	1.5360	1.5360	1.5360	2.6195	2.1593	2.1593	2.1593	2.1806	2.1806	2.1806	2.1806	2.1806	2.1806
C2	1.4680		2.4395	2.4395	2.4395	1.1516	3.3850	3.3850	3.3850	2.7042	2.7042	2.7042	2.7042	2.7042	2.7042
C3	1.5360	2.4395		2.5218	2.5218	3.4329	1.0915	2.7597	2.7597	1.0903	1.0903	2.7653	3.4790	3.4790	2.7653
C4	1.5360	2.4395	2.5218		2.5218	3.4329	2.7597	1.0915	2.7597	3.4790	2.7653	1.0903	1.0903	2.7653	3.4790
C5	1.5360	2.4395	2.5218	2.5218		3.4329	2.7597	2.7597	1.0915	2.7653	3.4790	3.4790	2.7653	1.0903	1.0903
N6	2.6195	1.1516	3.4329	3.4329	3.4329		4.4504	4.4504	4.4504	3.5123	3.5123	3.5123	3.5123	3.5123	3.5123
H7	2.1593	3.3850	1.0915	2.7597	2.7597	4.4504		2.5477	2.5477	1.7699	1.7699	3.1076	3.7630	3.7630	3.1076
H8	2.1593	3.3850	2.7597	1.0915	2.7597	4.4504	2.5477		2.5477	3.7630	3.1077	1.7699	1.7699	3.1076	3.7630
H9	2.1593	3.3850	2.7597	2.7597	1.0915	4.4504	2.5477	2.5477		3.1077	3.7630	3.7630	3.1076	1.7699	1.7699
H10	2.1806	2.7042	1.0903	3.4790	2.7653	3.5123	1.7699	3.7630	3.1077		1.7672	3.7694	4.3283	3.7694	2.5611
H11	2.1806	2.7042	1.0903	2.7653	3.4790	3.5123	1.7699	3.1077	3.7630	1.7672		2.5611	3.7694	4.3283	3.7694
H12	2.1806	2.7042	2.7653	1.0903	3.4790	3.5123	3.1076	1.7699	3.7630	3.7694	2.5611		1.7672	3.7694	4.3283
H13	2.1806	2.7042	3.4790	1.0903	2.7653	3.5123	3.7630	1.7699	3.1076	4.3283	3.7694	1.7672		2.5611	3.7694
H14	2.1806	2.7042	3.4790	2.7653	1.0903	3.5123	3.7630	3.1076	1.7699	3.7694	4.3283	3.7694	2.5611		1.7672
H15	2.1806	2.7042	2.7653	3.4790	1.0903	3.5123	3.1076	3.7630	1.7699	2.5611	3.7694	4.3283	3.7694	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.364
C1	C3	H10	111.123	C1	C3	H11	111.123
C1	C4	H8	109.364	C1	C4	H12	111.123
C1	C4	H13	111.123	C1	C5	H9	109.364
C1	C5	H14	111.123	C1	C5	H15	111.123
C2	C1	C3	108.579	C2	C1	C4	108.579
C2	C1	C5	108.579	C3	C1	C4	110.348
C3	C1	C5	110.348	C4	C1	C5	110.348
H7	C3	H10	108.435	H7	C3	H11	108.435
H8	C4	H12	108.435	H8	C4	H13	108.435
H9	C5	H14	108.435	H9	C5	H15	108.435
H10	C3	H11	108.280	H12	C4	H13	108.280
H14	C5	H15	108.280

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

using model chemistry: B3PW91/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	-0.012
2	C	-0.056
3	C	-0.250
4	C	-0.250
5	C	-0.250
6	N	-0.101
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.106
11	H	0.106
12	H	0.106
13	H	0.106
14	H	0.106
15	H	0.106

<r²>	167.449
(<r²>)^1/2	12.940

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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