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	hartrees
Energy at 0K	-211.285605
Energy at 298.15K	-211.292844
HF Energy	-211.285605
Nuclear repulsion energy	159.615021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3037	16.19
2	A'	3164	3030	27.63
3	A'	3076	2946	14.83
4	A'	3071	2941	3.07
5	A'	2390	2289	9.77
6	A'	1509	1445	8.07
7	A'	1498	1435	8.00
8	A'	1417	1357	2.27
9	A'	1346	1289	6.86
10	A'	1195	1145	2.49
11	A'	1123	1076	4.18
12	A'	944	904	1.06
13	A'	783	749	0.63
14	A'	556	532	1.39
15	A'	343	328	0.27
16	A'	282	270	1.16
17	A'	220	211	2.12
18	A"	3170	3036	10.02
19	A"	3162	3028	0.35
20	A"	3075	2945	14.51
21	A"	1487	1424	3.07
22	A"	1485	1422	0.45
23	A"	1396	1337	3.09
24	A"	1319	1263	0.56
25	A"	1142	1093	1.85
26	A"	976	935	0.40
27	A"	932	892	2.10
28	A"	579	554	0.03
29	A"	225	215	0.01
30	A"	189	181	4.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.400	-2.169	0.000
C2	0.027	-1.079	0.000
C3	-0.437	0.308	0.000
C4	0.027	1.024	1.269
C5	0.027	1.024	-1.269
H6	-1.531	0.268	0.000
H7	-0.363	2.043	1.278
H8	-0.322	0.511	2.165
H9	1.116	1.074	1.306
H10	-0.363	2.043	-1.278
H11	-0.322	0.511	-2.165
H12	1.116	1.074	-1.306

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1529	2.6149	3.4568	3.4568	3.1093	4.4676	3.5203	3.5685	4.4676	3.5203	3.5685
C2	1.1529		1.4620	2.4563	2.4563	2.0588	3.3956	2.7084	2.7428	3.3956	2.7084	2.7428
C3	2.6149	1.4620		1.5296	1.5296	1.0945	2.1563	2.1775	2.1685	2.1563	2.1775	2.1685
C4	3.4568	2.4563	1.5296		2.5389	2.1471	1.0909	1.0896	1.0907	2.7716	3.4901	2.7964
C5	3.4568	2.4563	1.5296	2.5389		2.1471	2.7716	3.4901	2.7964	1.0909	1.0896	1.0907
H6	3.1093	2.0588	1.0945	2.1471	2.1471		2.4794	2.4914	3.0592	2.4794	2.4914	3.0592
H7	4.4676	3.3956	2.1563	1.0909	2.7716	2.4794		1.7703	1.7688	2.5570	3.7691	3.1315
H8	3.5203	2.7084	2.1775	1.0896	3.4901	2.4914	1.7703		1.7672	3.7691	4.3300	3.7987
H9	3.5685	2.7428	2.1685	1.0907	2.7964	3.0592	1.7688	1.7672		3.1315	3.7987	2.6114
H10	4.4676	3.3956	2.1563	2.7716	1.0909	2.4794	2.5570	3.7691	3.1315		1.7703	1.7688
H11	3.5203	2.7084	2.1775	3.4901	1.0896	2.4914	3.7691	4.3300	3.7987	1.7703		1.7672
H12	3.5685	2.7428	2.1685	2.7964	1.0907	3.0592	3.1315	3.7987	2.6114	1.7688	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.604	C2	C3	C4	110.359
C2	C3	C5	110.359	C2	C3	H6	106.393
C3	C4	H7	109.606	C3	C4	H8	111.365
C3	C4	H9	110.585	C3	C5	H10	109.606
C3	C5	H11	111.365	C3	C5	H12	110.585
C4	C3	C5	112.178	C4	C3	H6	108.677
C5	C3	H6	108.677	H7	C4	H8	108.561
H7	C4	H9	108.352	H8	C4	H9	108.294
H10	C5	H11	108.561	H10	C5	H12	108.352
H11	C5	H12	108.294

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: B1B95/6-31G(2df,p)

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	N	-0.333
2	C	0.280
3	C	-0.163
4	C	-0.408
5	C	-0.408
6	H	0.150
7	H	0.138
8	H	0.152
9	H	0.150
10	H	0.138
11	H	0.152
12	H	0.150

	x	y	z	Total
	-1.123	3.803	0.000	3.965
CHELPG
AIM
ESP

	x	y	z
x	5.761	-0.581	0.000
y	-0.581	8.242	0.000
z	0.000	0.000	6.439

<r²>	127.673
(<r²>)^1/2	11.299

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)