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	hartrees
Energy at 0K	-211.139046
Energy at 298.15K	-211.146310
HF Energy	-211.139046
Nuclear repulsion energy	159.100900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3019	18.24
2	A'	3168	3013	31.91
3	A'	3084	2933	15.96
4	A'	3072	2922	4.18
5	A'	2391	2274	9.73
6	A'	1537	1462	10.89
7	A'	1527	1453	9.26
8	A'	1447	1376	3.53
9	A'	1369	1302	6.26
10	A'	1210	1151	3.19
11	A'	1140	1084	5.80
12	A'	952	905	1.27
13	A'	788	750	0.61
14	A'	560	533	1.44
15	A'	354	337	0.20
16	A'	289	275	0.91
17	A'	222	212	2.15
18	A"	3174	3018	12.12
19	A"	3165	3010	0.41
20	A"	3082	2931	15.41
21	A"	1515	1441	4.15
22	A"	1513	1439	0.29
23	A"	1425	1355	5.05
24	A"	1339	1273	0.38
25	A"	1152	1096	1.91
26	A"	987	939	0.37
27	A"	948	902	2.63
28	A"	580	551	0.01
29	A"	231	219	0.01
30	A"	188	179	4.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.404	-2.178	0.000
C2	0.027	-1.081	0.000
C3	-0.438	0.309	0.000
C4	0.027	1.027	1.272
C5	0.027	1.027	-1.272
H6	-1.536	0.271	0.000
H7	-0.366	2.049	1.281
H8	-0.323	0.513	2.171
H9	1.119	1.078	1.308
H10	-0.366	2.049	-1.281
H11	-0.323	0.513	-2.171
H12	1.119	1.078	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1594	2.6259	3.4688	3.4688	3.1240	4.4834	3.5334	3.5816	4.4834	3.5334	3.5816
C2	1.1594		1.4665	2.4625	2.4625	2.0667	3.4053	2.7166	2.7515	3.4053	2.7166	2.7515
C3	2.6259	1.4665		1.5327	1.5327	1.0985	2.1618	2.1840	2.1748	2.1618	2.1840	2.1748
C4	3.4688	2.4625	1.5327		2.5437	2.1522	1.0947	1.0935	1.0944	2.7780	3.4989	2.8026
C5	3.4688	2.4625	1.5327	2.5437		2.1522	2.7780	3.4989	2.8026	1.0947	1.0935	1.0944
H6	3.1240	2.0667	1.0985	2.1522	2.1522		2.4845	2.4990	3.0685	2.4845	2.4990	3.0685
H7	4.4834	3.4053	2.1618	1.0947	2.7780	2.4845		1.7756	1.7745	2.5627	3.7792	3.1393
H8	3.5334	2.7166	2.1840	1.0935	3.4989	2.4990	1.7756		1.7733	3.7792	4.3428	3.8091
H9	3.5816	2.7515	2.1748	1.0944	2.8026	3.0685	1.7745	1.7733		3.1393	3.8091	2.6169
H10	4.4834	3.4053	2.1618	2.7780	1.0947	2.4845	2.5627	3.7792	3.1393		1.7756	1.7745
H11	3.5334	2.7166	2.1840	3.4989	1.0935	2.4990	3.7792	4.3428	3.8091	1.7756		1.7733
H12	3.5816	2.7515	2.1748	2.8026	1.0944	3.0685	3.1393	3.8091	2.6169	1.7745	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.518	C2	C3	C4	110.365
C2	C3	C5	110.365	C2	C3	H6	106.482
C3	C4	H7	109.608	C3	C4	H8	111.434
C3	C4	H9	110.645	C3	C5	H10	109.608
C3	C5	H11	111.434	C3	C5	H12	110.645
C4	C3	C5	112.158	C4	C3	H6	108.638
C5	C3	H6	108.638	H7	C4	H8	108.474
H7	C4	H9	108.310	H8	C4	H9	108.286
H10	C5	H11	108.474	H10	C5	H12	108.310
H11	C5	H12	108.286

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

using model chemistry: HSEh1PBE/6-31G*

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	N	-0.477
2	C	0.362
3	C	-0.227
4	C	-0.509
5	C	-0.509
6	H	0.218
7	H	0.183
8	H	0.196
9	H	0.192
10	H	0.183
11	H	0.196
12	H	0.192

	x	y	z	Total
	-1.130	3.812	0.000	3.976
CHELPG
AIM
ESP

	x	y	z
x	5.520	-0.655	0.000
y	-0.655	8.057	0.000
z	0.000	0.000	6.056

<r²>	128.473
(<r²>)^1/2	11.335

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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