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	hartrees
Energy at 0K	-211.300656
Energy at 298.15K	-211.307896
HF Energy	-211.300656
Nuclear repulsion energy	158.815541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3023	20.69
2	A'	3153	3016	33.36
3	A'	3071	2938	16.56
4	A'	3057	2925	4.89
5	A'	2370	2267	9.34
6	A'	1535	1468	10.75
7	A'	1525	1459	8.84
8	A'	1444	1382	3.03
9	A'	1364	1305	6.17
10	A'	1205	1153	3.42
11	A'	1137	1087	5.79
12	A'	943	902	1.16
13	A'	781	747	0.60
14	A'	556	532	1.45
15	A'	352	336	0.19
16	A'	287	274	0.92
17	A'	221	212	2.07
18	A"	3158	3021	12.40
19	A"	3149	3013	0.86
20	A"	3069	2936	16.73
21	A"	1513	1448	3.85
22	A"	1512	1446	0.49
23	A"	1422	1361	4.31
24	A"	1334	1277	0.46
25	A"	1143	1093	2.16
26	A"	982	939	0.26
27	A"	947	906	2.64
28	A"	575	550	0.02
29	A"	229	219	0.01
30	A"	188	179	4.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.183	0.000
C2	0.027	-1.084	0.000
C3	-0.437	0.310	0.000
C4	0.027	1.029	1.276
C5	0.027	1.029	-1.276
H6	-1.535	0.272	0.000
H7	-0.368	2.051	1.286
H8	-0.324	0.514	2.174
H9	1.120	1.082	1.315
H10	-0.368	2.051	-1.286
H11	-0.324	0.514	-2.174
H12	1.120	1.082	-1.315

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1613	2.6300	3.4764	3.4764	3.1268	4.4909	3.5392	3.5925	4.4909	3.5392	3.5925
C2	1.1613		1.4688	2.4682	2.4682	2.0683	3.4108	2.7208	2.7596	3.4108	2.7208	2.7596
C3	2.6300	1.4688		1.5362	1.5362	1.0990	2.1653	2.1867	2.1795	2.1653	2.1867	2.1795
C4	3.4764	2.4682	1.5362		2.5513	2.1544	1.0952	1.0940	1.0948	2.7857	3.5059	2.8127
C5	3.4764	2.4682	1.5362	2.5513		2.1544	2.7857	3.5059	2.8127	1.0952	1.0940	1.0948
H6	3.1268	2.0683	1.0990	2.1544	2.1544		2.4862	2.5004	3.0718	2.4862	2.5004	3.0718
H7	4.4909	3.4108	2.1653	1.0952	2.7857	2.4862		1.7759	1.7753	2.5715	3.7863	3.1492
H8	3.5392	2.7208	2.1867	1.0940	3.5059	2.5004	1.7759		1.7739	3.7863	4.3486	3.8193
H9	3.5925	2.7596	2.1795	1.0948	2.8127	3.0718	1.7753	1.7739		3.1492	3.8193	2.6309
H10	4.4909	3.4108	2.1653	2.7857	1.0952	2.4862	2.5715	3.7863	3.1492		1.7759	1.7753
H11	3.5392	2.7208	2.1867	3.5059	1.0940	2.5004	3.7863	4.3486	3.8193	1.7759		1.7739
H12	3.5925	2.7596	2.1795	2.8127	1.0948	3.0718	3.1492	3.8193	2.6309	1.7753	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.584	C2	C3	C4	110.421
C2	C3	C5	110.421	C2	C3	H6	106.421
C3	C4	H7	109.608	C3	C4	H8	111.372
C3	C4	H9	110.746	C3	C5	H10	109.608
C3	C5	H11	111.372	C3	C5	H12	110.746
C4	C3	C5	112.280	C4	C3	H6	108.544
C5	C3	H6	108.544	H7	C4	H8	108.436
H7	C4	H9	108.320	H8	C4	H9	108.275
H10	C5	H11	108.436	H10	C5	H12	108.320
H11	C5	H12	108.275

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

using model chemistry: B3PW91/6-31G*

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	-0.488
2	C	0.371
3	C	-0.220
4	C	-0.505
5	C	-0.505
6	H	0.215
7	H	0.181
8	H	0.194
9	H	0.190
10	H	0.181
11	H	0.194
12	H	0.190

	x	y	z	Total
	-1.125	3.826	0.000	3.988
CHELPG
AIM
ESP

	x	y	z
x	5.533	-0.657	0.000
y	-0.657	8.102	0.000
z	0.000	0.000	6.079

<r²>	128.884
(<r²>)^1/2	11.353

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

using model chemistry: B3PW91/6-31G*

States and conformations

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