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Geometry for C3H7ONO (Propyl nitrite) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N

PBE1PBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1954 -0.9160 0.1815   -2.2100 0.8831 0.1663
C2 -1.7539 0.4571 -0.3163   -1.7462 -0.4908 -0.3083
C3 -0.4059 0.8920 0.2235   -0.3914 -0.8946 0.2385
O4 0.5779 -0.0292 -0.2835   0.5773 0.0338 -0.2841
N5 1.7933 0.2032 0.3120   1.7964 -0.1688 0.3152
O6 2.5762 -0.5549 -0.1444   2.5668 0.5941 -0.1541
H7 -3.1799 -1.1765 -0.2183   -3.1985 1.1208 -0.2376
H8 -2.2624 -0.9351 1.2750   -2.2774 0.9196 1.2594
H9 -1.4889 -1.6910 -0.1278   -1.5161 1.6642 -0.1561
H10 -1.7169 0.4718 -1.4119   -1.7088 -0.5233 -1.4035
H11 -2.4823 1.2201 -0.0154   -2.4622 -1.2603 0.0056
H12 -0.1424 1.9001 -0.1132   -0.1115 -1.9038 -0.0811
H13 -0.3814 0.8623 1.3185   -0.3675 -0.8461 1.3329
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5258 2.5442 2.9485 4.1448 4.7963 1.0940 1.0957 1.0934 2.1665 2.1642 3.4974 2.7832
C2 1.5258 1.5158 2.3822 3.6114 4.4501 2.1706 2.1746 2.1725 1.0963 1.0969 2.1727 2.1727
C3 2.5442 1.5158 1.4400 2.3063 3.3349 3.4883 2.8090 2.8228 2.1376 2.1157 1.0949 1.0957
O4 2.9485 2.3822 1.4400 1.3734 2.0710 3.9295 3.3640 2.6565 2.6057 3.3162 2.0664 2.0692
N5 4.1448 3.6114 2.3063 1.3734 1.1815 5.1882 4.3211 3.8150 3.9199 4.4071 2.6090 2.4853
O6 4.7963 4.4501 3.3349 2.0710 1.1815 5.7900 5.0568 4.2209 4.5925 5.3624 3.6631 3.5910
H7 1.0940 2.1706 3.4883 3.9295 5.1882 5.7900 1.7691 1.7699 2.5063 2.5042 4.3246 3.7881
H8 1.0957 2.1746 2.8090 3.3640 4.3211 5.0568 1.7691 1.7713 3.0816 2.5216 3.8026 2.6021
H9 1.0934 2.1725 2.8228 2.6565 3.8150 4.2209 1.7699 1.7713 2.5255 3.0779 3.8352 3.1365
H10 2.1665 1.0963 2.1376 2.6057 3.9199 4.5925 2.5063 3.0816 2.5255 1.7595 2.4911 3.0645
H11 2.1642 1.0969 2.1157 3.3162 4.4071 5.3624 2.5042 2.5216 3.0779 1.7595 2.4387 2.5142
H12 3.4974 2.1727 1.0949 2.0664 2.6090 3.6631 4.3246 3.8026 3.8352 2.4911 2.4387 1.7843
H13 2.7832 2.1727 1.0957 2.0692 2.4853 3.5910 3.7881 2.6021 3.1365 3.0645 2.5142 1.7843
Maximum atom distance is 5.7900Å between atoms O6 and H7.
picture of Propyl nitrite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.539 C2 C3 O4 107.374
C3 O4 N5 110.102 O4 N5 O6 108.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.357 C1 C2 H11 110.141
C2 C1 H7 110.820 C2 C1 H8 111.039
C2 C1 H9 111.013 C2 C3 H12 111.640
C2 C3 H13 111.595 C3 C2 H10 108.781
C3 C2 H11 107.052 O4 C3 H12 108.439
O4 C3 H13 108.615 H7 C1 H8 107.786
H7 C1 H9 108.022 H8 C1 H9 108.025
H10 C2 H11 106.693 H12 C3 H13 109.073

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.