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	hartrees
Energy at 0K	-211.338011
Energy at 298.15K	-211.345291
HF Energy	-211.338011
Nuclear repulsion energy	159.503931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	12.58
2	A'	3141	3141	23.99
3	A'	3070	3070	3.55
4	A'	3058	3058	11.03
5	A'	2414	2414	9.48
6	A'	1517	1517	10.91
7	A'	1506	1506	11.77
8	A'	1427	1427	5.17
9	A'	1358	1358	5.94
10	A'	1200	1200	3.10
11	A'	1133	1133	5.81
12	A'	945	945	0.86
13	A'	784	784	0.77
14	A'	562	562	1.30
15	A'	357	357	0.24
16	A'	286	286	1.10
17	A'	221	221	1.80
18	A"	3145	3145	8.74
19	A"	3137	3137	0.00
20	A"	3057	3057	11.64
21	A"	1495	1495	4.34
22	A"	1491	1491	0.57
23	A"	1405	1405	6.31
24	A"	1327	1327	0.17
25	A"	1145	1145	2.10
26	A"	978	978	0.59
27	A"	943	943	2.34
28	A"	587	587	0.00
29	A"	216	216	0.28
30	A"	190	190	4.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.165	0.000
C2	0.026	-1.083	0.000
C3	-0.447	0.308	0.000
C4	0.026	1.025	1.270
C5	0.026	1.025	-1.270
H6	-1.540	0.264	0.000
H7	-0.363	2.044	1.280
H8	-0.318	0.510	2.168
H9	1.117	1.070	1.295
H10	-0.363	2.044	-1.280
H11	-0.318	0.510	-2.168
H12	1.117	1.070	-1.295

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1487	2.6175	3.4549	3.4549	3.1153	4.4670	3.5191	3.5552	4.4670	3.5191	3.5552
C2	1.1487		1.4689	2.4606	2.4606	2.0655	3.4009	2.7116	2.7383	3.4009	2.7116	2.7383
C3	2.6175	1.4689		1.5333	1.5333	1.0941	2.1585	2.1807	2.1682	2.1585	2.1807	2.1682
C4	3.4549	2.4606	1.5333		2.5407	2.1553	1.0913	1.0902	1.0916	2.7739	3.4932	2.7878
C5	3.4549	2.4606	1.5333	2.5407		2.1553	2.7739	3.4932	2.7878	1.0913	1.0902	1.0916
H6	3.1153	2.0655	1.0941	2.1553	2.1553		2.4884	2.5003	3.0632	2.4884	2.5003	3.0632
H7	4.4670	3.4009	2.1585	1.0913	2.7739	2.4884		1.7731	1.7717	2.5598	3.7737	3.1255
H8	3.5191	2.7116	2.1807	1.0902	3.4932	2.5003	1.7731		1.7700	3.7737	4.3350	3.7895
H9	3.5552	2.7383	2.1682	1.0916	2.7878	3.0632	1.7717	1.7700		3.1255	3.7895	2.5899
H10	4.4670	3.4009	2.1585	2.7739	1.0913	2.4884	2.5598	3.7737	3.1255		1.7731	1.7717
H11	3.5191	2.7116	2.1807	3.4932	1.0902	2.5003	3.7737	4.3350	3.7895	1.7731		1.7700
H12	3.5552	2.7383	2.1682	2.7878	1.0916	3.0632	3.1255	3.7895	2.5899	1.7717	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.233	C2	C3	C4	110.072
C2	C3	C5	110.072	C2	C3	H6	106.478
C3	C4	H7	109.506	C3	C4	H8	111.328
C3	C4	H9	110.248	C3	C5	H10	109.506
C3	C5	H11	111.328	C3	C5	H12	110.248
C4	C3	C5	111.889	C4	C3	H6	109.085
C5	C3	H6	109.085	H7	C4	H8	108.742
H7	C4	H9	108.513	H8	C4	H9	108.443
H10	C5	H11	108.742	H10	C5	H12	108.513
H11	C5	H12	108.443

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

using model chemistry: M06-2X/6-311G**

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	-0.272
2	C	0.131
3	C	-0.285
4	C	-0.351
5	C	-0.351
6	H	0.199
7	H	0.149
8	H	0.160
9	H	0.155
10	H	0.149
11	H	0.160
12	H	0.155

	x	y	z	Total
	-1.164	3.840	0.000	4.012
CHELPG
AIM
ESP

	x	y	z
x	5.874	-0.589	0.000
y	-0.589	8.307	0.000
z	0.000	0.000	6.593

<r²>	128.230
(<r²>)^1/2	11.324

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

using model chemistry: M06-2X/6-311G**

States and conformations

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